biostudies-literatureLiu QNational Natural Science Foundation of China11643-11653https://www.ebi.ac.uk/biostudies/studies/S-EPMC9017110biostudies-literatureUnknown7(14)The electronic, thermal, and thermoelectric transport properties of ε-Ga₂O₃ have been obtained from first-principles calculation. The band structure and electron effective mass tensor of ε-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 Grüneisen 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 ε-Ga₂O₃ are presented according to the ab ACS omegaElectronic, Thermal, and Thermoelectric Transport Properties of ε-Ga₂O₃ from First Principles.PMC90171106180418761704032Chen ZLiu QZhou XfalseElectronic, Thermal, and Thermoelectric Transport Properties of ε-Ga₂O₃ from First Principles.The electronic, thermal, and thermoelectric transport properties of ε-Ga₂O₃ have been obtained from first-principles calculation. The band structure and electron effective mass tensor of ε-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 Grüneisen 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 ε-Ga₂O₃ are presented according to the ab 2022-01-01T00:00:00Z2022 Apr2025-04-18T21:51:26.804Z2025-04-07T09:39:11.448ZS-EPMC90171103544998310.1021/acsomega.1c06367