A family of flexible two-dimensional semiconductors: MgMX<sub>2</sub>Y<sub>6 </sub>(M = Ti/Zr/Hf; X = Si/Ge; Y = S/Se/Te)

Junhui Yuan; Kanhao Xue; Xiangshui Miao; Lei Ye

doi:10.1088/1674-4926/44/4/042101

J. Semicond. > 2023, Volume 44 > Issue 4 > 042101

ARTICLES

A family of flexible two-dimensional semiconductors: MgMX₂Y₆(M = Ti/Zr/Hf; X = Si/Ge; Y = S/Se/Te)

Junhui Yuan¹, Kanhao Xue^{1, 2,}, Xiangshui Miao^{1, 2} and Lei Ye^{1, 2,}

+ Author Affiliations

1. School of Integrated Circuits, School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan 430074, China
2. Hubei Yangtze Memory Laboratories, Wuhan 430205, China

Author Bio:

Junhui Yuan received the B.S./M.S. degree from Wuhan University of Technology, P. R. China, in 2013/2016 and the Ph.D. degree in Microelectronics and Solid-State Electronics, Huazhong University of Science and Technology, P.R. China, in 2020. He is currently a postdoctoral fellow in the School of Integrated Circuits, Huazhong University of Science and Technology. He is working on the theory research of Hafnia-based ferroelectricity. His research interests include modeling of volatile and non-volatile resistive switching, novel shell DFT-1/2 computational method and prediction of novel functional materials.

Kanhao Xue received the B.S. and M.S. degrees in electronic engineering from Tsinghua University, Beijing, China, and the Ph.D. degree in electrical engineering from the University of Colorado at Colorado Springs, USA, in 2010. Hs is now a professor at School of Integrated Circuits, Huazhong University of Science and Technology. He is working on first-principles calculations and novel methods on electronic band structure calculation in semiconductors. He has authored and co-authored more than 120 articles in international refereed journals.

Lei Ye received the B.S. and M.S. degrees from Hunan University, and the Ph.D. degree in electrical engineering from the Chinese University of Hongkong. He is now a professor at School of Integrated Circuits, Huazhong University of Science and Technology. He is working on 2D materials and 2D materials-based devices. He has authored and co-authored more than 70 articles in international refereed journals, including: Science, Nature communications.

Corresponding author: Kanhao Xue, xkh@hust.edu.cn; Lei Ye, leiye@hust.edu.cn

DOI: 10.1088/1674-4926/44/4/042101

Abstract: Inspired by the recently predicted 2D MX₂Y₆ (M = metal element; X = Si/Ge/Sn; Y = S/Se/Te), we explore the possible applications of alkaline earth metal (using magnesium as example) in this family based on the idea of element replacement and valence electron balance. Herein, we report a new family of 2D quaternary compounds, namely MgMX₂Y₆ (M = Ti/Zr/Hf; X = Si/Ge; Y = S/Se/Te) monolayers, with superior kinetic, thermodynamic and mechanical stability. In addition, our results indicate that MgMX₂Y₆ monolayers are all indirect band gap semiconductors with band gap values ranging from 0.870 to 2.500 eV. Moreover, the band edges and optical properties of 2D MgMX₂Y₆ are suitable for constructing multifunctional optoelectronic devices. Furthermore, for comparison, the mechanical, electronic and optical properties of In₂X₂Y₆ monolayers have been discussed in detail. The success of introducing Mg into the 2D MX₂Y₆ family indicates that more potential materials, such as Ca- and Sr-based 2D MX₂Y₆ monolayers, may be discovered in the future. Therefore, this work not only broadens the existing family of 2D semiconductors, but it also provides beneficial results for the future.

Key words: two-dimensional materials, MgMX₂Y₆ monolayer, In₂X₂Y₆ monolayer, semiconductor, first-principles calculations

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Fig. 1. (Color online) (a) The top view and (b, c) side view of monolayer MgMX₂Y₆. (d) The corresponding first Brillouin zone of MgMX₂Y₆ monolayers.

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Fig. 2. (Color online) Phonon dispersion of ML MgMX₂Y₆ and In₂X₂Y₆.

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Fig. 3. (Color online) AIMD simulation results of MgMX₂Y₆ MLs at 300 K.

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Fig. 4. (Color online) Calculated cohesive energies of MgMX₂Y₆ and In₂X₂Y₆ MLs.

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Fig. 5. (Color online) Tensile stress σ, as a function of uniaxial strain, ε, along the (a) x- and (b) y-directions and (c) of biaxial strain, respectively, for ML MgMX₂Y₆ and In₂X₂Y₆.

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Fig. 6. (Color online) Projected electronic band structures of MgMX₂Y₆ MLs based on HSE06+SOC calculation.

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Fig. 7. (Color online) Projected electronic band structures of In₂X₂Y₆ MLs based on HSE06+SOC calculation.

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Fig. 8. (Color online) The band edges of MgMX₂Y₆ and In₂X₂Y₆ MLs. The vacuum level is set to zero. The work functions of Ag, Ti, Cu, Au and Pt have been marked in the figure.

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Fig. 9. (Color online) Optical absorption coefficient of MgMX₂Y₆ and In₂X₂Y₆ MLs based on HSE06+SOC calculations.

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Table 1. Calculated lattice constant a/b (Å), bond length Mg (In)-Y/M-Y/X-X/X-Y (Å), buckling height d (Å), band gaps at HSE06+SOC ($E_{\text{g}}^{{\text{HSE}} + {\text{SOC}}}$, eV) levels, the valence band maximum (VBM, eV) and conduce band minimum (CBM, eV) at HSE06+SOC level.

Material	a/b	Mg/In-Y	M-Y	X-X	X-Y	d	VBM	CBM	$E_{\text{g}}^{{\text{HSE}} + {\text{SOC}}}$
MgTiSi₂S₆	6.147	2.654	2.490	2.231	2.144	3.16	−6.74	−4.96	1.783
MgTiSi₂Se₆	6.461	2.798	2.619	2.254	2.299	3.37	−6.51	−4.82	1.691
MgTiSi₂Te₆	7.015	3.026	2.825	2.295	2.530	3.63	−5.56	−4.55	1.011
MgTiGe₂S₆	6.269	2.653	2.487	2.355	2.257	3.15	−6.61	−4.96	1.654
MgTiGe₂Se₆	6.572	2.798	2.620	2.385	2.401	3.37	−6.36	−4.84	1.517
MgTiGe₂Te₆	7.107	3.026	2.825	2.435	2.617	3.64	−5.47	−4.60	0.870
MgZrSi₂S₆	6.250	2.681	2.607	2.233	2.149	3.26	−6.83	−4.53	2.307
MgZrSi₂Se₆	6.556	2.820	2.739	2.261	2.302	3.48	−6.71	−4.49	2.225
MgZrSi₂Te₆	7.102	3.045	2.947	2.303	2.530	3.74	−5.69	−4.38	1.314
MgZrGe₂S₆	6.372	2.678	2.608	2.354	2.261	3.26	−6.78	−4.69	2.084
MgZrGe₂Se₆	6.662	2.818	2.740	2.388	2.402	3.49	−6.48	−4.58	1.905
MgZrGe₂Te₆	7.187	3.042	2.946	2.440	2.616	3.76	−5.52	−4.44	1.074
MgHfSi₂S₆	6.218	2.675	2.580	2.228	2.151	3.25	−6.92	−4.42	2.500
MgHfSi₂Se₆	6.530	2.815	2.711	2.256	2.303	3.46	−6.69	−4.30	2.398
MgHfSi₂Te₆	7.084	3.041	2.919	2.300	2.532	3.72	−5.64	−4.18	1.456
MgHfGe₂S₆	6.341	2.674	2.580	2.348	2.262	3.25	−6.83	−4.60	2.232
MgHfGe₂Se₆	6.638	2.815	2.711	2.383	2.404	3.46	−6.47	−4.43	2.045
MgHfGe₂Te₆	7.172	3.041	2.917	2.436	2.618	3.73	−5.58	−4.39	1.189
In₂Si₂S₆	6.278	2.706	−	2.270	2.150	3.41	−6.92	−4.21	2.704
In₂Si₂Se₆	6.600	2.835	−	2.294	2.303	3.59	−6.44	−4.25	2.185
In₂Si₂Te₆	7.153	3.044	−	2.329	2.533	3.83	−5.54	−4.28	1.261
In₂Ge₂S₆	6.385	2.708	−	2.375	2.259	3.43	−6.93	−4.47	2.459
In₂Ge₂Se₆	6.696	2.836	−	2.409	2.401	3.61	−6.44	−4.49	1.952
In₂Ge₂Te₆	7.234	3.043	−	2.457	2.616	3.85	−5.48	−4.26	1.220

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Table 2. Calculated elastic constant C₁₁/C₂₂/C₁₂/C₆₆ (N/m), axial Young’s modulus Y₁₁/Y₂₂ (N/m), Poisson’s ratio v₁₁/v₂₂, ultimate strength σ* (N/m), ultimate strain ε*, corresponding to the ultimate strength for x, y, and biaxial tensions of MgMX₂Y₆ and In₂X₂Y₆ MLs.

Material	C₁₁/C₂₂	C₁₂	C₆₆	$ C_{11}^2 - C_{12}^2 $	Y₁₁/Y₂₂	v₁₁/v₂₂	x		y		Biaxial
Material	C₁₁/C₂₂	C₁₂	C₆₆	$ C_{11}^2 - C_{12}^2 $	Y₁₁/Y₂₂	v₁₁/v₂₂	σ^*	ε^*	σ^*	ε^*	σ^*	ε^*
MgTiSi₂S₆	71.88	20.35	25.76	4752.31	66.12	0.28	5.67	0.14	4.77	0.11	8.95	0.17
MgTiSi₂Se₆	59.69	17.27	21.21	3264.25	54.69	0.29	4.93	0.16	3.70	0.10	6.23	0.12
MgTiSi₂Te₆	45.56	13.51	16.03	1893.41	41.56	0.30	4.16	0.20	2.53	0.08	4.83	0.12
MgTiGe₂S₆	66.55	19.82	23.36	4036.08	60.65	0.30	5.46	0.15	3.85	0.08	6.92	0.12
MgTiGe₂Se₆	55.27	16.54	19.37	2781.04	50.32	0.30	4.63	0.18	3.32	0.10	6.07	0.14
MgTiGe₂Te₆	41.09	11.18	14.95	1563.48	38.05	0.27	3.78	0.22	2.29	0.08	4.51	0.14
MgZrSi₂S₆	65.28	18.17	23.56	3932.06	60.23	0.28	5.83	0.17	3.76	0.10	6.90	0.12
MgZrSi₂Se₆	55.89	15.63	20.13	2879.43	51.52	0.28	5.08	0.19	3.13	0.09	5.70	0.11
MgZrSi₂Te₆	43.58	12.34	15.62	1746.97	40.09	0.28	4.23	0.23	2.33	0.08	4.38	0.11
MgZrGe₂S₆	60.66	17.36	21.65	3378.06	55.69	0.29	5.50	0.17	6.53	0.12	6.53	0.12
MgZrGe₂Se₆	51.80	14.83	18.49	2463.40	47.56	0.29	4.74	0.20	2.90	0.09	5.38	0.12
MgZrGe₂Te₆	40.76	11.50	14.63	1529.26	37.52	0.28	3.87	0.25	2.14	0.08	4.44	0.15
MgHfSi₂S₆	73.04	20.68	26.18	4907.98	67.19	0.28	6.42	0.17	4.47	0.12	7.53	0.11
MgHfSi₂Se₆	60.66	17.55	21.55	3371.17	55.58	0.29	5.98	0.11	3.63	0.10	5.54	0.19
MgHfSi₂Te₆	45.56	13.51	16.03	1893.41	41.56	0.30	4.56	0.22	2.52	0.09	4.63	0.11
MgHfGe₂S₆	60.66	17.36	21.65	3378.06	55.69	0.29	6.04	0.18	4.09	0.10	6.07	0.10
MgHfGe₂Se₆	51.80	14.83	18.49	2463.40	47.56	0.29	5.14	0.20	3.27	0.09	5.66	0.12
MgHfGe₂Te₆	40.76	11.50	14.63	1529.26	37.52	0.28	4.13	0.23	2.34	0.08	4.49	0.13
In₂Si₂S₆	73.27	22.19	25.54	4876.27	66.55	0.30	4.35	0.11	4.17	0.11	6.89	0.14
In₂Si₂Se₆	62.45	19.03	21.71	3537.50	56.65	0.30	3.78	0.11	3.28	0.11	5.81	0.14
In₂Si₂Te	50.16	14.99	17.59	2291.59	45.69	0.30	3.05	0.11	2.20	0.09	4.63	0.13
In₂Ge₂S₆	68.56	21.01	23.77	4258.46	62.11	0.31	4.22	0.10	4.02	0.12	6.97	0.15
In₂Ge₂Se₆	58.56	18.09	20.23	3101.50	52.96	0.31	3.70	0.11	3.17	0.11	6.04	0.15
In₂Ge₂Te₆	47.12	14.28	16.42	2016.88	42.80	0.30	3.03	0.12	2.10	0.09	4.61	0.14

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Table 3. Bader charge analysis of MgMX₂Y₆ and In₂X₂Y₆ MLs.

Material	Mg/In	Ti/Zr/Hf	Si/Ge	S/Se/Te	Material	Mg/In	Ti/Zr/Hf	Si/Ge	S/Se/Te
MgTiSi₂S₆	+2	+1.96	+3.00	−1.66	MgHfSi₂S₆	+2	+3.98	+2.98	−1.99
MgTiSi₂Se₆	+2	+2.04	+2.96	−1.66	MgHfSi₂Se₆	+2	+3.76	+2.94	−1.94
MgTiSi₂Te₆	+2	+1.98	+0.65	−0.88	MgHfSi₂Te₆	+2	+2.88	+0.74	−1.06
MgTiGe₂S₆	+2	+1.98	+3.02	−1.67	MgHfGe₂S₆	+2	+3.98	+2.98	−1.99
MgTiGe₂Se₆	+2	+1.72	+2.97	−1.61	MgHfGe₂Se₆	+2	+3.96	+2.96	−1.98
MgTiGe₂Te₆	+2	+1.58	+0.46	−0.75	MgHfGe₂Te₆	+2	+2.88	+0.50	−0.98
MgZrSi₂S₆	+2	+2.24	+2.98	−1.70	In₂Si₂S₆	+3	−	+3.00	−2.00
MgZrSi₂Se₆	+2	+2.06	+2.95	−1.66	In₂Si₂Se₆	+3	−	+2.97	−1.99
MgZrSi₂Te₆	+2	+1.78	+0.75	−0.88	In₂Si₂Te₆	+3	−	+0.54	−1.18
MgZrGe₂S₆	+2	+2.24	+2.98	−1.70	In₂Ge₂S₆	+3	−	+2.97	−1.99
MgZrGe₂Se₆	+2	+2.06	+2.95	−1.66	In₂Ge₂Se₆	+3	−	+2.97	−1.99
MgZrGe₂Te₆	+2	+1.84	+0.51	−0.81	In₂Ge₂Te₆	+3	−	+0.48	−1.16

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[1]	Novoselov K S, Geim A K, Morozov S V, et al. Electric field effect in atomically thin carbon films. Science, 2004, 306, 666 doi: 10.1126/science.1102896
[2]	Akinwande D, Huyghebaert C, Wang C H, et al. Graphene and two-dimensional materials for silicon technology. Nature, 2019, 573, 507 doi: 10.1038/s41586-019-1573-9
[3]	Yuan J H, Yu N N, Xue K H, et al. Ideal strength and elastic instability in single-layer 8-Pmmn borophene. RSC Adv, 2017, 7, 8654 doi: 10.1039/C6RA28454J
[4]	Yuan J H, Yu N N, Xue K H, et al. Stability, electronic and thermodynamic properties of aluminene from first-principles calculations. Appl Surf Sci, 2017, 409, 85 doi: 10.1016/j.apsusc.2017.02.238
[5]	Balendhran S, Walia S, Nili H, et al. Elemental analogues of graphene: Silicene, germanene, stanene, and phosphorene. Small, 2015, 11, 640 doi: 10.1002/smll.201402041
[6]	Yuan P W, Zhang T, Sun J T, et al. Recent progress in 2D group-V elemental monolayers: Fabrications and properties. J Semicond, 2020, 41, 081003 doi: 10.1088/1674-4926/41/8/081003
[7]	Wang Y X, Qiu G, Wang R X, et al. Field-effect transistors made from solution-grown two-dimensional tellurene. Nat Electron, 2018, 1, 228 doi: 10.1038/s41928-018-0058-4
[8]	Liu Y, Duan X D, Huang Y, et al. Two-dimensional transistors beyond graphene and TMDCs. Chem Soc Rev, 2018, 47, 6388 doi: 10.1039/C8CS00318A
[9]	Tong L, Peng Z R, Lin R F, et al. 2D materials-based homogeneous transistor-memory architecture for neuromorphic hardware. Science, 2021, 373, 1353 doi: 10.1126/science.abg3161
[10]	Morales-García Á, Calle-Vallejo F, Illas F. MXenes: New horizons in catalysis. ACS Catal, 2020, 10, 13487 doi: 10.1021/acscatal.0c03106
[11]	Wang L, Shi Y P, Liu M F, et al. Intercalated architecture of MA₂Z₄ family layered van der Waals materials with emerging topological, magnetic and superconducting properties. Nat Commun, 2021, 12, 2361 doi: 10.1038/s41467-021-22324-8
[12]	Ding W J, Zhu J B, Wang Z, et al. Prediction of intrinsic two-dimensional ferroelectrics in In₂Se₃ and other III₂-VI₃ van der Waals materials. Nat Commun, 2017, 8, 14956 doi: 10.1038/ncomms14956
[13]	Deng J, Deng D H, Bao X H. Robust catalysis on 2D materials encapsulating metals: Concept, application, and perspective. Adv Mater, 2017, 29, 1606967 doi: 10.1002/adma.201606967
[14]	Lemme M C, Akinwande D, Huyghebaert C, et al. 2D materials for future heterogeneous electronics. Nat Commun, 2022, 13, 1392 doi: 10.1038/s41467-022-29001-4
[15]	Tang K, Wang Y, Gong C H, et al. Electronic and photoelectronic memristors based on 2D materials. Adv Elect Mater, 2022, 8, 2101099 doi: 10.1002/aelm.202101099
[16]	Anichini C, Czepa W, Pakulski D, et al. Chemical sensing with 2D materials. Chem Soc Rev, 2018, 47, 4860 doi: 10.1039/C8CS00417J
[17]	Wu F, Tian H, Shen Y, et al. Vertical MoS₂ transistors with sub-1-nm gate lengths. Nature, 2022, 603, 259 doi: 10.1038/s41586-021-04323-3
[18]	Li X F, Yu Z Q, Xiong X, et al. High-speed black phosphorus field-effect transistors approaching ballistic limit. Sci Adv, 2019, 5, eaau3194 doi: 10.1126/sciadv.aau3194
[19]	Wang Y C, Lv J, Zhu L, et al. CALYPSO: A method for crystal structure prediction. Comput Phys Commun, 2012, 183, 2063 doi: 10.1016/j.cpc.2012.05.008
[20]	Glass C W, Oganov A R, Hansen N. USPEX—Evolutionary crystal structure prediction. Comput Phys Commun, 2006, 175, 713 doi: 10.1016/j.cpc.2006.07.020
[21]	Yu W Y, Niu C Y, Zhu Z L, et al. Atomically thin binary V-V compound semiconductor: A first-principles study. J Mater Chem C, 2016, 4, 6581 doi: 10.1039/C6TC01505K
[22]	Jin X, Tao L, Zhang Y Y, et al. Intrinsically scale-free ferroelectricity in two-dimensional M₂X₂Y₆. Nano Res, 2022, 15, 3704 doi: 10.1007/s12274-021-3919-5
[23]	Miao N H, Li W, Zhu L G, et al. Tunable phase transitions and high photovoltaic performance of two-dimensional In₂Ge₂Te₆ semiconductors. Nanoscale Horiz, 2020, 5, 1566 doi: 10.1039/D0NH00395F
[24]	Hao K R, Ma X Y, Lyu H Y, et al. The atlas of ferroicity in two-dimensional MGeX₃ family: Room-temperature ferromagnetic half metals and unexpected ferroelectricity and ferroelasticity. Nano Res, 2021, 14, 4732 doi: 10.1007/s12274-021-3415-6
[25]	Hao K R, Ma X Y, Zhang Z, et al. Ferroelectric and room-temperature ferromagnetic semiconductors in the 2D M_IM_IIGe₂X₆ family: First-principles and machine learning investigations. J Phys Chem Lett, 2021, 12, 10040 doi: 10.1021/acs.jpclett.1c02782
[26]	Nityananda R, Hohenberg P, Kohn W. Inhomogeneous electron gas. Reson, 2017, 22, 809 doi: 10.1007/s12045-017-0529-3
[27]	Blöchl P E. Projector augmented-wave method. Phys Rev B, 1994, 50, 17953 doi: 10.1103/PhysRevB.50.17953
[28]	Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B, 1999, 59, 1758 doi: 10.1103/PhysRevB.59.1758
[29]	Kresse G, Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci, 1996, 6, 15 doi: 10.1016/0927-0256(96)00008-0
[30]	Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B, 1996, 54, 11169 doi: 10.1103/PhysRevB.54.11169
[31]	Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77, 3865 doi: 10.1103/PhysRevLett.77.3865
[32]	Xue K H, Yuan J H, Fonseca L R C, et al. Improved LDA-1/2 method for band structure calculations in covalent semiconductors. Comput Mater Sci, 2018, 153, 493 doi: 10.1016/j.commatsci.2018.06.036
[33]	Yuan J H, Chen Q, Fonseca L R C, et al. GGA-1/2 self-energy correction for accurate band structure calculations: The case of resistive switching oxides. J Phys Commun, 2018, 2, 105005 doi: 10.1088/2399-6528/aade7e
[34]	Krukau A V, Vydrov O A, Izmaylov A F, et al. Influence of the exchange screening parameter on the performance of screened hybrid functionals. J Chem Phys, 2006, 125, 224106 doi: 10.1063/1.2404663
[35]	Togo A, Oba F, Tanaka I. First-principles calculations of the ferroelastic transition between rutile-type and CaCl₂-type SiO₂ at high pressures. Phys Rev B, 2008, 78, 134106 doi: 10.1103/PhysRevB.78.134106
[36]	Jin H, Tan X X, Wang T, et al. Discovery of two-dimensional multinary component photocatalysts accelerated by machine learning. J Phys Chem Lett, 2022, 13, 7228 doi: 10.1021/acs.jpclett.2c01862
[37]	Kamal C, Ezawa M. Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems. Phys Rev B, 2015, 91, 085423 doi: 10.1103/PhysRevB.91.085423
[38]	Liu Z, Wang H D, Sun J Y, et al. Penta-Pt₂N₄: An ideal two-dimensional material for nanoelectronics. Nanoscale, 2018, 10, 16169 doi: 10.1039/C8NR05561K
[39]	Yuan J H, Song Y Q, Chen Q, et al. Single-layer planar penta-X₂N₄ (X = Ni, Pd and Pt) as direct-bandgap semiconductors from first principle calculations. Appl Surf Sci, 2019, 469, 456 doi: 10.1016/j.apsusc.2018.11.041
[40]	Born M, Huang K. Dynamical theory of crystal lattices. Oxford: Clarendon Press, 1954
[41]	Tang W, Sanville E, Henkelman G. A grid-based Bader analysis algorithm without lattice bias. J Phys: Condens Matter, 2009, 21, 084204 doi: 10.1088/0953-8984/21/8/084204
[42]	Liu F, Ming P B, Li J. Ab initio calculation of ideal strength and phonon instability of graphene under tension. Phys Rev B, 2007, 76, 064120 doi: 10.1103/PhysRevB.76.064120
[43]	Andrew R C, Mapasha R E, Ukpong A M, et al. Mechanical properties of graphene and boronitrene. Phys Rev B, 2012, 85, 125428 doi: 10.1103/PhysRevB.85.125428
[44]	Li J W, Medhekar N V, Shenoy V B. Bonding charge density and ultimate strength of monolayer transition metal dichalcogenides. J Phys Chem C, 2013, 117, 15842 doi: 10.1021/jp403986v
[45]	Li J, Zhou W H, Xu L L, et al. Revealing the weak Fermi level pinning effect of 2D semiconductor/2D metal contact: A case of monolayer In₂Ge₂Te₆ and its Janus structure In₂Ge₂Te₃Se₃. Mater Today Phys, 2022, 26, 100749 doi: 10.1016/j.mtphys.2022.100749
[46]	Yuan J H, Zhang B, Song Y Q, et al. Planar penta-transition metal phosphide and arsenide as narrow-gap semiconductors with ultrahigh carrier mobility. J Mater Sci, 2019, 54, 7035 doi: 10.1007/s10853-019-03380-4

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Received: 01 November 2022 Revised: 06 December 2022 Online: Accepted Manuscript: 31 January 2023Uncorrected proof: 06 February 2023Published: 10 April 2023

Article Navigation > Journal of Semiconductors > 2023 > 44(4): 042101

Junhui Yuan, Kanhao Xue, Xiangshui Miao, Lei Ye. A family of flexible two-dimensional semiconductors: MgMX2Y6 (M = Ti/Zr/Hf; X = Si/Ge; Y = S/Se/Te)[J]. Journal of Semiconductors, 2023, 44(4): 042101. doi: 10.1088/1674-4926/44/4/042101 ****J H Yuan, K H Xue, X S Miao, L Ye. A family of flexible two-dimensional semiconductors: MgMX2Y6 (M = Ti/Zr/Hf; X = Si/Ge; Y = S/Se/Te)[J]. J. Semicond, 2023, 44(4): 042101. doi: 10.1088/1674-4926/44/4/042101

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Junhui Yuan, Kanhao Xue, Xiangshui Miao, Lei Ye. A family of flexible two-dimensional semiconductors: MgMX₂Y₆(M = Ti/Zr/Hf; X = Si/Ge; Y = S/Se/Te)[J]. Journal of Semiconductors, 2023, 44(4): 042101. doi: 10.1088/1674-4926/44/4/042101 ****

J H Yuan, K H Xue, X S Miao, L Ye. A family of flexible two-dimensional semiconductors: MgMX₂Y₆(M = Ti/Zr/Hf; X = Si/Ge; Y = S/Se/Te)[J]. J. Semicond, 2023, 44(4): 042101. doi: 10.1088/1674-4926/44/4/042101

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A family of flexible two-dimensional semiconductors: MgMX₂Y₆(M = Ti/Zr/Hf; X = Si/Ge; Y = S/Se/Te)

DOI: 10.1088/1674-4926/44/4/042101

Junhui Yuan¹,
Kanhao Xue^{1, 2,},
Xiangshui Miao^{1, 2},
Lei Ye^{1, 2,}

1.
School of Integrated Circuits, School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan 430074, China
2.
Hubei Yangtze Memory Laboratories, Wuhan 430205, China

More Information

Junhui Yuan：received the B.S./M.S. degree from Wuhan University of Technology, P. R. China, in 2013/2016 and the Ph.D. degree in Microelectronics and Solid-State Electronics, Huazhong University of Science and Technology, P.R. China, in 2020. He is currently a postdoctoral fellow in the School of Integrated Circuits, Huazhong University of Science and Technology. He is working on the theory research of Hafnia-based ferroelectricity. His research interests include modeling of volatile and non-volatile resistive switching, novel shell DFT-1/2 computational method and prediction of novel functional materials
Kanhao Xue：received the B.S. and M.S. degrees in electronic engineering from Tsinghua University, Beijing, China, and the Ph.D. degree in electrical engineering from the University of Colorado at Colorado Springs, USA, in 2010. Hs is now a professor at School of Integrated Circuits, Huazhong University of Science and Technology. He is working on first-principles calculations and novel methods on electronic band structure calculation in semiconductors. He has authored and co-authored more than 120 articles in international refereed journals
Lei Ye：received the B.S. and M.S. degrees from Hunan University, and the Ph.D. degree in electrical engineering from the Chinese University of Hongkong. He is now a professor at School of Integrated Circuits, Huazhong University of Science and Technology. He is working on 2D materials and 2D materials-based devices. He has authored and co-authored more than 70 articles in international refereed journals, including: Science, Nature communications
Corresponding author: xkh@hust.edu.cn; leiye@hust.edu.cn
Received Date: 2022-11-01
Revised Date: 2022-12-06

Available Online: 2023-01-31

Abstract

Abstract

Inspired by the recently predicted 2D MX₂Y₆ (M = metal element; X = Si/Ge/Sn; Y = S/Se/Te), we explore the possible applications of alkaline earth metal (using magnesium as example) in this family based on the idea of element replacement and valence electron balance. Herein, we report a new family of 2D quaternary compounds, namely MgMX₂Y₆ (M = Ti/Zr/Hf; X = Si/Ge; Y = S/Se/Te) monolayers, with superior kinetic, thermodynamic and mechanical stability. In addition, our results indicate that MgMX₂Y₆ monolayers are all indirect band gap semiconductors with band gap values ranging from 0.870 to 2.500 eV. Moreover, the band edges and optical properties of 2D MgMX₂Y₆ are suitable for constructing multifunctional optoelectronic devices. Furthermore, for comparison, the mechanical, electronic and optical properties of In₂X₂Y₆ monolayers have been discussed in detail. The success of introducing Mg into the 2D MX₂Y₆ family indicates that more potential materials, such as Ca- and Sr-based 2D MX₂Y₆ monolayers, may be discovered in the future. Therefore, this work not only broadens the existing family of 2D semiconductors, but it also provides beneficial results for the future.
- two-dimensional materials,
- MgMX₂Y₆ monolayer,
- In₂X₂Y₆ monolayer,
- semiconductor,
- first-principles calculations

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References

[1]	Novoselov K S, Geim A K, Morozov S V, et al. Electric field effect in atomically thin carbon films. Science, 2004, 306, 666 doi: 10.1126/science.1102896
[2]	Akinwande D, Huyghebaert C, Wang C H, et al. Graphene and two-dimensional materials for silicon technology. Nature, 2019, 573, 507 doi: 10.1038/s41586-019-1573-9
[3]	Yuan J H, Yu N N, Xue K H, et al. Ideal strength and elastic instability in single-layer 8-Pmmn borophene. RSC Adv, 2017, 7, 8654 doi: 10.1039/C6RA28454J
[4]	Yuan J H, Yu N N, Xue K H, et al. Stability, electronic and thermodynamic properties of aluminene from first-principles calculations. Appl Surf Sci, 2017, 409, 85 doi: 10.1016/j.apsusc.2017.02.238
[5]	Balendhran S, Walia S, Nili H, et al. Elemental analogues of graphene: Silicene, germanene, stanene, and phosphorene. Small, 2015, 11, 640 doi: 10.1002/smll.201402041
[6]	Yuan P W, Zhang T, Sun J T, et al. Recent progress in 2D group-V elemental monolayers: Fabrications and properties. J Semicond, 2020, 41, 081003 doi: 10.1088/1674-4926/41/8/081003
[7]	Wang Y X, Qiu G, Wang R X, et al. Field-effect transistors made from solution-grown two-dimensional tellurene. Nat Electron, 2018, 1, 228 doi: 10.1038/s41928-018-0058-4
[8]	Liu Y, Duan X D, Huang Y, et al. Two-dimensional transistors beyond graphene and TMDCs. Chem Soc Rev, 2018, 47, 6388 doi: 10.1039/C8CS00318A
[9]	Tong L, Peng Z R, Lin R F, et al. 2D materials-based homogeneous transistor-memory architecture for neuromorphic hardware. Science, 2021, 373, 1353 doi: 10.1126/science.abg3161
[10]	Morales-García Á, Calle-Vallejo F, Illas F. MXenes: New horizons in catalysis. ACS Catal, 2020, 10, 13487 doi: 10.1021/acscatal.0c03106
[11]	Wang L, Shi Y P, Liu M F, et al. Intercalated architecture of MA₂Z₄ family layered van der Waals materials with emerging topological, magnetic and superconducting properties. Nat Commun, 2021, 12, 2361 doi: 10.1038/s41467-021-22324-8
[12]	Ding W J, Zhu J B, Wang Z, et al. Prediction of intrinsic two-dimensional ferroelectrics in In₂Se₃ and other III₂-VI₃ van der Waals materials. Nat Commun, 2017, 8, 14956 doi: 10.1038/ncomms14956
[13]	Deng J, Deng D H, Bao X H. Robust catalysis on 2D materials encapsulating metals: Concept, application, and perspective. Adv Mater, 2017, 29, 1606967 doi: 10.1002/adma.201606967
[14]	Lemme M C, Akinwande D, Huyghebaert C, et al. 2D materials for future heterogeneous electronics. Nat Commun, 2022, 13, 1392 doi: 10.1038/s41467-022-29001-4
[15]	Tang K, Wang Y, Gong C H, et al. Electronic and photoelectronic memristors based on 2D materials. Adv Elect Mater, 2022, 8, 2101099 doi: 10.1002/aelm.202101099
[16]	Anichini C, Czepa W, Pakulski D, et al. Chemical sensing with 2D materials. Chem Soc Rev, 2018, 47, 4860 doi: 10.1039/C8CS00417J
[17]	Wu F, Tian H, Shen Y, et al. Vertical MoS₂ transistors with sub-1-nm gate lengths. Nature, 2022, 603, 259 doi: 10.1038/s41586-021-04323-3
[18]	Li X F, Yu Z Q, Xiong X, et al. High-speed black phosphorus field-effect transistors approaching ballistic limit. Sci Adv, 2019, 5, eaau3194 doi: 10.1126/sciadv.aau3194
[19]	Wang Y C, Lv J, Zhu L, et al. CALYPSO: A method for crystal structure prediction. Comput Phys Commun, 2012, 183, 2063 doi: 10.1016/j.cpc.2012.05.008
[20]	Glass C W, Oganov A R, Hansen N. USPEX—Evolutionary crystal structure prediction. Comput Phys Commun, 2006, 175, 713 doi: 10.1016/j.cpc.2006.07.020
[21]	Yu W Y, Niu C Y, Zhu Z L, et al. Atomically thin binary V-V compound semiconductor: A first-principles study. J Mater Chem C, 2016, 4, 6581 doi: 10.1039/C6TC01505K
[22]	Jin X, Tao L, Zhang Y Y, et al. Intrinsically scale-free ferroelectricity in two-dimensional M₂X₂Y₆. Nano Res, 2022, 15, 3704 doi: 10.1007/s12274-021-3919-5
[23]	Miao N H, Li W, Zhu L G, et al. Tunable phase transitions and high photovoltaic performance of two-dimensional In₂Ge₂Te₆ semiconductors. Nanoscale Horiz, 2020, 5, 1566 doi: 10.1039/D0NH00395F
[24]	Hao K R, Ma X Y, Lyu H Y, et al. The atlas of ferroicity in two-dimensional MGeX₃ family: Room-temperature ferromagnetic half metals and unexpected ferroelectricity and ferroelasticity. Nano Res, 2021, 14, 4732 doi: 10.1007/s12274-021-3415-6
[25]	Hao K R, Ma X Y, Zhang Z, et al. Ferroelectric and room-temperature ferromagnetic semiconductors in the 2D M_IM_IIGe₂X₆ family: First-principles and machine learning investigations. J Phys Chem Lett, 2021, 12, 10040 doi: 10.1021/acs.jpclett.1c02782
[26]	Nityananda R, Hohenberg P, Kohn W. Inhomogeneous electron gas. Reson, 2017, 22, 809 doi: 10.1007/s12045-017-0529-3
[27]	Blöchl P E. Projector augmented-wave method. Phys Rev B, 1994, 50, 17953 doi: 10.1103/PhysRevB.50.17953
[28]	Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B, 1999, 59, 1758 doi: 10.1103/PhysRevB.59.1758
[29]	Kresse G, Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci, 1996, 6, 15 doi: 10.1016/0927-0256(96)00008-0
[30]	Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B, 1996, 54, 11169 doi: 10.1103/PhysRevB.54.11169
[31]	Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77, 3865 doi: 10.1103/PhysRevLett.77.3865
[32]	Xue K H, Yuan J H, Fonseca L R C, et al. Improved LDA-1/2 method for band structure calculations in covalent semiconductors. Comput Mater Sci, 2018, 153, 493 doi: 10.1016/j.commatsci.2018.06.036
[33]	Yuan J H, Chen Q, Fonseca L R C, et al. GGA-1/2 self-energy correction for accurate band structure calculations: The case of resistive switching oxides. J Phys Commun, 2018, 2, 105005 doi: 10.1088/2399-6528/aade7e
[34]	Krukau A V, Vydrov O A, Izmaylov A F, et al. Influence of the exchange screening parameter on the performance of screened hybrid functionals. J Chem Phys, 2006, 125, 224106 doi: 10.1063/1.2404663
[35]	Togo A, Oba F, Tanaka I. First-principles calculations of the ferroelastic transition between rutile-type and CaCl₂-type SiO₂ at high pressures. Phys Rev B, 2008, 78, 134106 doi: 10.1103/PhysRevB.78.134106
[36]	Jin H, Tan X X, Wang T, et al. Discovery of two-dimensional multinary component photocatalysts accelerated by machine learning. J Phys Chem Lett, 2022, 13, 7228 doi: 10.1021/acs.jpclett.2c01862
[37]	Kamal C, Ezawa M. Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems. Phys Rev B, 2015, 91, 085423 doi: 10.1103/PhysRevB.91.085423
[38]	Liu Z, Wang H D, Sun J Y, et al. Penta-Pt₂N₄: An ideal two-dimensional material for nanoelectronics. Nanoscale, 2018, 10, 16169 doi: 10.1039/C8NR05561K
[39]	Yuan J H, Song Y Q, Chen Q, et al. Single-layer planar penta-X₂N₄ (X = Ni, Pd and Pt) as direct-bandgap semiconductors from first principle calculations. Appl Surf Sci, 2019, 469, 456 doi: 10.1016/j.apsusc.2018.11.041
[40]	Born M, Huang K. Dynamical theory of crystal lattices. Oxford: Clarendon Press, 1954
[41]	Tang W, Sanville E, Henkelman G. A grid-based Bader analysis algorithm without lattice bias. J Phys: Condens Matter, 2009, 21, 084204 doi: 10.1088/0953-8984/21/8/084204
[42]	Liu F, Ming P B, Li J. Ab initio calculation of ideal strength and phonon instability of graphene under tension. Phys Rev B, 2007, 76, 064120 doi: 10.1103/PhysRevB.76.064120
[43]	Andrew R C, Mapasha R E, Ukpong A M, et al. Mechanical properties of graphene and boronitrene. Phys Rev B, 2012, 85, 125428 doi: 10.1103/PhysRevB.85.125428
[44]	Li J W, Medhekar N V, Shenoy V B. Bonding charge density and ultimate strength of monolayer transition metal dichalcogenides. J Phys Chem C, 2013, 117, 15842 doi: 10.1021/jp403986v
[45]	Li J, Zhou W H, Xu L L, et al. Revealing the weak Fermi level pinning effect of 2D semiconductor/2D metal contact: A case of monolayer In₂Ge₂Te₆ and its Janus structure In₂Ge₂Te₃Se₃. Mater Today Phys, 2022, 26, 100749 doi: 10.1016/j.mtphys.2022.100749
[46]	Yuan J H, Zhang B, Song Y Q, et al. Planar penta-transition metal phosphide and arsenide as narrow-gap semiconductors with ultrahigh carrier mobility. J Mater Sci, 2019, 54, 7035 doi: 10.1007/s10853-019-03380-4

A family of flexible two-dimensional semiconductors: MgMX₂Y₆(M = Ti/Zr/Hf; X = Si/Ge; Y = S/Se/Te)

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A family of flexible two-dimensional semiconductors: MgMX₂Y₆(M = Ti/Zr/Hf; X = Si/Ge; Y = S/Se/Te)

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A family of flexible two-dimensional semiconductors: MgMX2Y6 (M = Ti/Zr/Hf; X = Si/Ge; Y = S/Se/Te)

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A family of flexible two-dimensional semiconductors: MgMX₂Y₆(M = Ti/Zr/Hf; X = Si/Ge; Y = S/Se/Te)

A family of flexible two-dimensional semiconductors: MgMX₂Y₆(M = Ti/Zr/Hf; X = Si/Ge; Y = S/Se/Te)