Electronic, Thermal, and Thermoelectric Transport Properties of ?-Ga2O3 from First Principles
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作者:
Liu, Qingsong
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Guangdong Univ Technol, Sch Informat Engn, Guangzhou 510006, Peoples R ChinaGuangdong Univ Technol, Sch Informat Engn, Guangzhou 510006, Peoples R China
Liu, Qingsong
[1
]
Chen, Zimin
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Sun Yat Sen Univ, Sch Elect & Informat Technol, Guangzhou 510275, Peoples R ChinaGuangdong Univ Technol, Sch Informat Engn, Guangzhou 510006, Peoples R China
Chen, Zimin
[2
]
Zhou, Xianzhong
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Guangdong Univ Technol, Sch Informat Engn, Guangzhou 510006, Peoples R ChinaGuangdong Univ Technol, Sch Informat Engn, Guangzhou 510006, Peoples R China
Zhou, Xianzhong
[1
]
机构:
[1] Guangdong Univ Technol, Sch Informat Engn, Guangzhou 510006, Peoples R China
[2] Sun Yat Sen Univ, Sch Elect & Informat Technol, Guangzhou 510275, Peoples R China
The electronic, thermal, and thermoelectric transport properties of epsilon-Ga2O3 have been obtained from first-principles calculation. The band structure and electron effective mass tensor of epsilon-Ga2O3 were investigated by density functional theory. The Born effective charge and dielectric tensor were calculated by density perturbation functional theory. The thermal properties, including the heat capacity, thermal expansion coefficient, bulk modulus, and mode Gruneisen parameters, were obtained using the finite displacement method together with the quasi-harmonic approximation. The results for the relationship between the Seebeck coefficient and the temperature and carrier concentration of epsilon-Ga2O3 are presented according to the ab initio band energies and maximally localized Wannier function. When the carrier concentration of epsilon-Ga2O3 increases, the electrical conductivity increases but the Seebeck coefficient decreases. However, the figure of merit of thermoelectric application can still increase with the carrier concentration.
机构:
LN Gumilyov Eurasian Natl Univ, Fac Phys & Tech Sci, Nur Sultan 010008, KazakhstanLN Gumilyov Eurasian Natl Univ, Fac Phys & Tech Sci, Nur Sultan 010008, Kazakhstan
Usseinov, Abay
Koishybayeva, Zhanymgul
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LN Gumilyov Eurasian Natl Univ, Fac Phys & Tech Sci, Nur Sultan 010008, KazakhstanLN Gumilyov Eurasian Natl Univ, Fac Phys & Tech Sci, Nur Sultan 010008, Kazakhstan
Koishybayeva, Zhanymgul
Platonenko, Alexander
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LN Gumilyov Eurasian Natl Univ, Fac Phys & Tech Sci, Nur Sultan 010008, Kazakhstan
Univ Latvia, Inst Solid State Phys, 8 Kengaraga Str, LV-1063 Riga, LatviaLN Gumilyov Eurasian Natl Univ, Fac Phys & Tech Sci, Nur Sultan 010008, Kazakhstan
Platonenko, Alexander
Pankratov, Vladimir
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Univ Latvia, Inst Solid State Phys, 8 Kengaraga Str, LV-1063 Riga, LatviaLN Gumilyov Eurasian Natl Univ, Fac Phys & Tech Sci, Nur Sultan 010008, Kazakhstan
Pankratov, Vladimir
Suchikova, Yana
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Berdyansk State Pedag Univ, Dept Phys & Methods Teaching Phys, UA-71100 Berdyansk, UkraineLN Gumilyov Eurasian Natl Univ, Fac Phys & Tech Sci, Nur Sultan 010008, Kazakhstan
Suchikova, Yana
Akilbekov, Abdirash
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LN Gumilyov Eurasian Natl Univ, Fac Phys & Tech Sci, Nur Sultan 010008, KazakhstanLN Gumilyov Eurasian Natl Univ, Fac Phys & Tech Sci, Nur Sultan 010008, Kazakhstan
Akilbekov, Abdirash
Zdorovets, Maxim
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LN Gumilyov Eurasian Natl Univ, Fac Phys & Tech Sci, Nur Sultan 010008, Kazakhstan
Ural Fed Univ, Dept Intelligent Informat Technol, Ekaterinburg 620075, RussiaLN Gumilyov Eurasian Natl Univ, Fac Phys & Tech Sci, Nur Sultan 010008, Kazakhstan
Zdorovets, Maxim
Purans, Juris
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Univ Latvia, Inst Solid State Phys, 8 Kengaraga Str, LV-1063 Riga, LatviaLN Gumilyov Eurasian Natl Univ, Fac Phys & Tech Sci, Nur Sultan 010008, Kazakhstan
Purans, Juris
Popov, Anatoli I.
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LN Gumilyov Eurasian Natl Univ, Fac Phys & Tech Sci, Nur Sultan 010008, Kazakhstan
Univ Latvia, Inst Solid State Phys, 8 Kengaraga Str, LV-1063 Riga, LatviaLN Gumilyov Eurasian Natl Univ, Fac Phys & Tech Sci, Nur Sultan 010008, Kazakhstan