Effects of vertical electric field and compressive strain on electronic properties of bilayer ZrS<sub>2</sub>

Abstract: Using first-principles calculations, including Grimme D2 method for van der Waals interactions, we investigate the tuning electronic properties of bilayer zirconium disulfides (ZrS₂) subjected to vertical electric field and normal compressive strain. The band gap of ZrS₂ bilayer can be flexibly tuned by vertical external electric field. Due to the Stark effect, at critical electric fields about 1.4 V/Å, semiconducting-metallic transition presents. In addition, our results also demonstrated that the compressive strain has an important impact on the electronic properties of ZrS₂ bilayer sheet. The widely tunable band gaps confirm possibilities for its applications in electronics and optoelectronics.

Key words: vertical electric field, normal compressive strain, electronic properties, zirconium disulfides bilayer

References:

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[3]	Splendiani A, Sun L, Zhang Y. Emerging photoluminescence in monolayer MoS₂[J]. Nano Lett, 2010, 10(4): 1271. doi: 10.1021/nl903868w
[4]	Wang Q H, Kalantar-Zadeh K, Kis A. Electronics and optoelectronics of two-dimensional transition metal dichalcogenides[J]. Nat Nanotechnol, 2012, 7(11): 699. doi: 10.1038/nnano.2012.193
[5]	Kuc A, Zibouche N, Heine T. Influence of quantum confinement on the electronic structure of the transition metal sulfide TS₂[J]. Phys Rev B, 2011, 83(24): 245213. doi: 10.1103/PhysRevB.83.245213
[6]	Li Y, Yang S, Li J. Modulation of the electronic properties of ultrathin black phosphorus by strain and electrical field[J]. J Phys Chem C, 2014, 118(41): 23970. doi: 10.1021/jp506881v
[7]	Kumar A, Ahluwalia P K. Mechanical strain dependent electronic and dielectric properties of two-dimensional honeycomb structures of MoX₂(X D S, Se, Te)[J]. Physica B, 2013, 419: 66. doi: 10.1016/j.physb.2013.03.029
[8]	Zeng Z, Yin Z, Huang X. Single-layer semiconducting nanosheets:high-yield preparation and device fabrication[J]. Angewandte Chemie Int Ed, 2011, 50(47): 11093. doi: 10.1002/anie.v50.47
[9]	Li L, Fang X, Zhai T. Electrical transport and highperformance photoconductivity in individual ZrS₂ nanobelts[J]. Adv Maters, 2010, 22(37): 4151. doi: 10.1002/adma.v22:37
[10]	Li L, Wang H, Fang X. High-performance Schottky solar cells using ZrS₂ nanobelt networks[J]. Energy Environ Sci, 2011, 4(7): 2586. doi: 10.1039/c1ee01286j
[11]	Li Y, Kang J, Li J. Indirect-to-direct band gap transition of the ZrS₂ monolayer by strain:first-principles calculations[J]. RSC Adv, 2014, 4(15): 7396. doi: 10.1039/c3ra46090h
[12]	Yu E K, Stewart D A, Tiwari S. Ab initio study of polarizability and induced charge densities in multilayer graphene films[J]. Phys Rev B, 2008, 77(19): 195406. doi: 10.1103/PhysRevB.77.195406
[13]	McCann E. Asymmetry gap in the electronic band structure of bilayer graphene[J]. Phys Rev B, 2006, 74(16): 161403. doi: 10.1103/PhysRevB.74.161403
[14]	Liu Q, Li L, Li Y. Tuning electronic structure of bilayer MoS₂ by vertical electric field:a first-principles investigation[J]. J Phys Chem C, 2012, 116(40): 21556. doi: 10.1021/jp307124d
[15]	Qi J, Li X, Qian X. Bandgap engineering of rippled MoS₂ monolayer under external electric field[J]. Appl Phys Lett, 2013, 102(17): 173112. doi: 10.1063/1.4803803
[16]	Manjanath A, Samanta A, Pandey T. Semiconductor to metal transition in bilayer phosphorene under normal compressive strain[J]. Nanotechnology, 2015, 26(7): 075701. doi: 10.1088/0957-4484/26/7/075701
[17]	Huang L, Li Y, Wei Z. Strain induced piezoelectric effect in black phosphorus and MoS₂ van der Waals heterostructure[J]. Sci Rep, 2015, 5: 16448. doi: 10.1038/srep16448
[18]	Kresse G, Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set[J]. Comput Mater, 1996, 6(1): 15. doi: 10.1016/0927-0256(96)00008-0
[19]	Grimme S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction[J]. J Comput Chem, 2006, 27(15): 1787. doi: 10.1002/(ISSN)1096-987X
[20]	Zywietz T, Neugebauer J, Scheffler M. Adatom diffusion at GaN (0001) and (0001) surfaces[J]. Appl Phys Lett, 1998, 73(4): 487. doi: 10.1063/1.121909
[21]	Ramasubramaniam A, Naveh D, Towe E. Tunable band gaps in bilayer transition-metal dichalcogenides[J]. Phys Rev B, 2011, 84(20): 205325. doi: 10.1103/PhysRevB.84.205325
[22]	Wu S, Ross J S, Liu G B. Electrical tuning of valley magnetic moment through symmetry control in bilayer MoS₂[J]. Nat Phys, 2013, 9(3): 149. doi: 10.1038/nphys2524
[23]	Jiang H. Structural and electronic properties of ZrX₂ and HfX₂(X D S and Se) from first principles calculations[J]. J Chem Phys, 2011, 134(20): 204705. doi: 10.1063/1.3594205
[24]	Greenaway D L, Nitsche R. Preparation and optical properties of group IV-VI₂ chalcogenides having the CdI₂ structure[J]. J Phys Chem Solids, 1965, 26(9): 1445. doi: 10.1016/0022-3697(65)90043-0
[25]	Guo H, Lu N, Dai J. Phosphorene nanoribbons, phosphorus nanotubes, and van der Waals multilayers[J]. J Phys Chem C, 2014, 118(25): 14051. doi: 10.1021/jp505257g

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Effects of vertical electric field and compressive strain on electronic properties of bilayer ZrS₂

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