J. Semicond. > Volume 37 > Issue 9 > Article Number: 092002

Thermoelectric properties of Al-doped ZnO: experiment and simulation

S. Jantrasee 1, , P. Moontragoon 2, and S. Pinitsoontorn 2,

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Abstract: Advancement in doping other elements, such as Ce, Dy, Ni, Sb, In and Ga in ZnO[1], have stimulated great interest for high-temperature thermoelectric application. In this work, the effects of Al-doping in a ZnO system on the electronic structure and thermoelectric properties are presented, by experiment and calculation.Nanosized powders of Zn1-xAlxO (x=0, 0.01, 0.02, 0.03 and 0.06) were synthesized by hydrothermal method. From XRD results, all samples contain ZnO as the main phase and ZnAl2O4 (spinel phase) peaks were visible when Al additive concentrations were just 6 at%. The shape of the samples changed and the particle size decreased with increasing Al concentration. Seebeck coefficients, on the other hand, did not vary significantly. They were negative and the absolute values increased with temperature. However, the electrical resistivity decreased significantly for higher Al content.The electronic structure calculations were carried out using the open-source software package ABINIT[2], which is based on DFT. The energy band gap, density of states of Al-doped ZnO were investigated using PAW pseudopotential method within the LDA+U. The calculated density of states was then used in combination with the Boltzmann transport equation[3] to calculate the thermoelectric parameters of Al-doped ZnO. The electronic band structures showed that the position of the Fermi level of the doped sample was shifted upwards in comparison to the undoped one. After doping Al in ZnO, the energy band gap was decreased, Seebeck coefficient and electrical conductivity were increased.Finally, the calculated results were compared with the experimental results. The good agreement of thermoelectric properties between the calculation and the experimental results were obtained.

Key words: ZnOdopingthermoelectric property

Abstract: Advancement in doping other elements, such as Ce, Dy, Ni, Sb, In and Ga in ZnO[1], have stimulated great interest for high-temperature thermoelectric application. In this work, the effects of Al-doping in a ZnO system on the electronic structure and thermoelectric properties are presented, by experiment and calculation.Nanosized powders of Zn1-xAlxO (x=0, 0.01, 0.02, 0.03 and 0.06) were synthesized by hydrothermal method. From XRD results, all samples contain ZnO as the main phase and ZnAl2O4 (spinel phase) peaks were visible when Al additive concentrations were just 6 at%. The shape of the samples changed and the particle size decreased with increasing Al concentration. Seebeck coefficients, on the other hand, did not vary significantly. They were negative and the absolute values increased with temperature. However, the electrical resistivity decreased significantly for higher Al content.The electronic structure calculations were carried out using the open-source software package ABINIT[2], which is based on DFT. The energy band gap, density of states of Al-doped ZnO were investigated using PAW pseudopotential method within the LDA+U. The calculated density of states was then used in combination with the Boltzmann transport equation[3] to calculate the thermoelectric parameters of Al-doped ZnO. The electronic band structures showed that the position of the Fermi level of the doped sample was shifted upwards in comparison to the undoped one. After doping Al in ZnO, the energy band gap was decreased, Seebeck coefficient and electrical conductivity were increased.Finally, the calculated results were compared with the experimental results. The good agreement of thermoelectric properties between the calculation and the experimental results were obtained.

Key words: ZnOdopingthermoelectric property



References:

[1]

Rowe D M. Thermoelectrics handbook:macro to nano. CRC Press, 2006

[2]

Gonze X, Beuken J M, Caracas R. First-principles computation of material properties:the ABINIT software project[J]. Comput Mater Sci, 2002, 25(3): 478. doi: 10.1016/S0927-0256(02)00325-7

[3]

Madsen, Singh, BoltzTraP. A code for calculating band-structure dependent quantities[J]. Comput Phys Commun, 2006, 175: 67. doi: 10.1016/j.cpc.2006.03.007

[4]

Dzurilla D E. How future renewable energy professionals are breaking into the industry in renewable energy world[J]. New Hamphire, 2008.

[5]

Park K, Hwang H K, Seo J W. Enhanced high-temperature thermoelectric properties of Ce- and Dy-doped ZnO for power generation[J]. Energy, 2013, 54: 139. doi: 10.1016/j.energy.2013.03.023

[6]

Colder H, Guilmeau E, Harnois C. Preparation of Ni-doped ZnO ceramics for thermoelectric applications[J]. J Euro Ceram Soc, 2011, 31: 2957. doi: 10.1016/j.jeurceramsoc.2011.07.006

[7]

Park K, Seong J K, Nahm S. Improvement of thermoelectric properties with the addition of Sb to ZnO[J]. J Alloys Compd, 2008, 455: 331. doi: 10.1016/j.jallcom.2007.01.080

[8]

Takemoto H, Kawakami H, Saito M, et al. Thermoelectric properties of Zn1-(x+y)GaxInyO (x+y=0.007) system. Procedia Engineering, 2012, 36:434

[9]

Ohtaki M, Tsubota T, Eguchi K. High-temperature thermoelectric properties of (Zn1-xAlx)O[J]. Jpn Appl Phys, 1996, 79(3): 1816. doi: 10.1063/1.360976

[10]

Ohtaki M, Araki K, Yamamoto K. High thermoelectric performance of dually doped ZnO ceramics[J]. J Electron Mater, 2009, 38(7): 1234. doi: 10.1007/s11664-009-0816-1

[11]

Özgür Ü, Alivov Y, Liu C. A comprehensive review of ZnO materials and devices[J]. J Appl Phys, 2005, 98: 041301. doi: 10.1063/1.1992666

[12]

Jantrasee S, Pinitsoontorn S, Moontragoon P. First-principles study of the electronic structure and thermoelectric properties of Al-doped ZnO[J]. J Electron Mater, 2014, 43(6): 1689. doi: 10.1007/s11664-013-2834-2

[13]

Branson D L. Kinetics and mechanism of reaction between ZnO and Al2O3[J]. J Am Ceram Soc, 1965, 48: 591. doi: 10.1111/jace.1965.48.issue-11

[14]

Shirouzu K, Ohkusa T, Hotta M. Distribution and solubility limit of Al in Al2O3 doped ZnO sintered body[J]. J Ceram Soc Japan, 2007, 115: 254. doi: 10.2109/jcersj.115.254

[15]

Zhang Z, Mu J. Hydrothermal synthesis of ZnO nanobundles controlled by PEO-PPO-PEO blocks[J]. J Colloid Interface Sci, 2007, 307: 79. doi: 10.1016/j.jcis.2006.10.035

[16]

Bouloudenine M, Viart N, Colis S. Bulk Zn1-xCoxO magnetic semiconductors prepared by hydrothermal technique[J]. Chem Phys Lett, 2004, 397: 73. doi: 10.1016/j.cplett.2004.08.064

[17]

Srikant V, Clarke D. On the optical band gap of zinc oxide[J]. J Appl Phys, 1998, 83: 5447. doi: 10.1063/1.367375

[18]

Mondrate E A, Copa V, Tuico A. Al-doped ZnO and N-doped CuxO thermoelectric thin films for self-powering integrated devices[J]. Mater Sci Semicond Process, 2016, 45: 27. doi: 10.1016/j.mssp.2016.01.013

[19]

Bahadur N, Srivastava A K, Kuma S. Influence of cobalt doping on the crystalline structure, optical and mechanical properties of ZnO thin films[J]. Thin Solid Films, 2010, 518: 5257. doi: 10.1016/j.tsf.2010.04.113

[20]

Katsuyama S, Takagi Y, Ito M. Thermoelectric properties of (Zn1-yMgy)1-xAlxO ceramics prepared by the polymerized complex method[J]. J Appl Phys, 2002, 92(3): 1391. doi: 10.1063/1.1489091

[21]

Zhou X H, Hu Q H, Fu Y. First-principle LDA+U studies of In-doped ZnO transparent conductive oxide[J]. J Appl Phys, 2008, 104: 063703. doi: 10.1063/1.2978324

[22]

Qu X, Lu S, Lia D. First-principles study of the electronic structure of Al and Sn co-doping ZnO system[J]. Mater Sci Semicond Process, 2013, 16: 1057. doi: 10.1016/j.mssp.2013.04.002

[23]

Tritt T M, Subramanian M A. Thermoelectric materials, phenomena, and applications:a bird's eye view[J]. MRS Bulletin, 2006, 31: 188. doi: 10.1557/mrs2006.44

[1]

Rowe D M. Thermoelectrics handbook:macro to nano. CRC Press, 2006

[2]

Gonze X, Beuken J M, Caracas R. First-principles computation of material properties:the ABINIT software project[J]. Comput Mater Sci, 2002, 25(3): 478. doi: 10.1016/S0927-0256(02)00325-7

[3]

Madsen, Singh, BoltzTraP. A code for calculating band-structure dependent quantities[J]. Comput Phys Commun, 2006, 175: 67. doi: 10.1016/j.cpc.2006.03.007

[4]

Dzurilla D E. How future renewable energy professionals are breaking into the industry in renewable energy world[J]. New Hamphire, 2008.

[5]

Park K, Hwang H K, Seo J W. Enhanced high-temperature thermoelectric properties of Ce- and Dy-doped ZnO for power generation[J]. Energy, 2013, 54: 139. doi: 10.1016/j.energy.2013.03.023

[6]

Colder H, Guilmeau E, Harnois C. Preparation of Ni-doped ZnO ceramics for thermoelectric applications[J]. J Euro Ceram Soc, 2011, 31: 2957. doi: 10.1016/j.jeurceramsoc.2011.07.006

[7]

Park K, Seong J K, Nahm S. Improvement of thermoelectric properties with the addition of Sb to ZnO[J]. J Alloys Compd, 2008, 455: 331. doi: 10.1016/j.jallcom.2007.01.080

[8]

Takemoto H, Kawakami H, Saito M, et al. Thermoelectric properties of Zn1-(x+y)GaxInyO (x+y=0.007) system. Procedia Engineering, 2012, 36:434

[9]

Ohtaki M, Tsubota T, Eguchi K. High-temperature thermoelectric properties of (Zn1-xAlx)O[J]. Jpn Appl Phys, 1996, 79(3): 1816. doi: 10.1063/1.360976

[10]

Ohtaki M, Araki K, Yamamoto K. High thermoelectric performance of dually doped ZnO ceramics[J]. J Electron Mater, 2009, 38(7): 1234. doi: 10.1007/s11664-009-0816-1

[11]

Özgür Ü, Alivov Y, Liu C. A comprehensive review of ZnO materials and devices[J]. J Appl Phys, 2005, 98: 041301. doi: 10.1063/1.1992666

[12]

Jantrasee S, Pinitsoontorn S, Moontragoon P. First-principles study of the electronic structure and thermoelectric properties of Al-doped ZnO[J]. J Electron Mater, 2014, 43(6): 1689. doi: 10.1007/s11664-013-2834-2

[13]

Branson D L. Kinetics and mechanism of reaction between ZnO and Al2O3[J]. J Am Ceram Soc, 1965, 48: 591. doi: 10.1111/jace.1965.48.issue-11

[14]

Shirouzu K, Ohkusa T, Hotta M. Distribution and solubility limit of Al in Al2O3 doped ZnO sintered body[J]. J Ceram Soc Japan, 2007, 115: 254. doi: 10.2109/jcersj.115.254

[15]

Zhang Z, Mu J. Hydrothermal synthesis of ZnO nanobundles controlled by PEO-PPO-PEO blocks[J]. J Colloid Interface Sci, 2007, 307: 79. doi: 10.1016/j.jcis.2006.10.035

[16]

Bouloudenine M, Viart N, Colis S. Bulk Zn1-xCoxO magnetic semiconductors prepared by hydrothermal technique[J]. Chem Phys Lett, 2004, 397: 73. doi: 10.1016/j.cplett.2004.08.064

[17]

Srikant V, Clarke D. On the optical band gap of zinc oxide[J]. J Appl Phys, 1998, 83: 5447. doi: 10.1063/1.367375

[18]

Mondrate E A, Copa V, Tuico A. Al-doped ZnO and N-doped CuxO thermoelectric thin films for self-powering integrated devices[J]. Mater Sci Semicond Process, 2016, 45: 27. doi: 10.1016/j.mssp.2016.01.013

[19]

Bahadur N, Srivastava A K, Kuma S. Influence of cobalt doping on the crystalline structure, optical and mechanical properties of ZnO thin films[J]. Thin Solid Films, 2010, 518: 5257. doi: 10.1016/j.tsf.2010.04.113

[20]

Katsuyama S, Takagi Y, Ito M. Thermoelectric properties of (Zn1-yMgy)1-xAlxO ceramics prepared by the polymerized complex method[J]. J Appl Phys, 2002, 92(3): 1391. doi: 10.1063/1.1489091

[21]

Zhou X H, Hu Q H, Fu Y. First-principle LDA+U studies of In-doped ZnO transparent conductive oxide[J]. J Appl Phys, 2008, 104: 063703. doi: 10.1063/1.2978324

[22]

Qu X, Lu S, Lia D. First-principles study of the electronic structure of Al and Sn co-doping ZnO system[J]. Mater Sci Semicond Process, 2013, 16: 1057. doi: 10.1016/j.mssp.2013.04.002

[23]

Tritt T M, Subramanian M A. Thermoelectric materials, phenomena, and applications:a bird's eye view[J]. MRS Bulletin, 2006, 31: 188. doi: 10.1557/mrs2006.44

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S. Jantrasee, P. Moontragoon, S. Pinitsoontorn. Thermoelectric properties of Al-doped ZnO: experiment and simulation[J]. J. Semicond., 2016, 37(9): 092002. doi: 10.1088/1674-4926/37/9/092002.

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Manuscript received: 04 March 2016 Manuscript revised: 11 May 2016 Online: Published: 01 September 2016

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