β-Ga_(2)O_(3)热电性能的第一性原理计算  

First-principles calculation of the thermoelectric performance of β-Ga_(2)O_(3)

作　　者：邓南发 周贤中 DENG Nan-Fa;ZHOU Xian-Zhong(College of Integrated Circuits,Guangdong University of Technology,Gangzhou 510006,China)

机构地区：[1]广东工业大学集成电路学院,广州510006

出　　处：《原子与分子物理学报》2025年第1期180-188,共9页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(61704032)。

摘　　要：通过使用第一性原理计算方法和玻尔兹曼输运理论,计算了β-Ga_(2)O_(3)的电学、热学和热电性质,并得出了热电性能因子随载流子浓度和温度的变化规律.此外,还考虑了声子散射和极性光学声子散射对平均电子弛豫时间的影响,并详细描述了不同载流子浓度和温度下β-Ga_(2)O_(3)的Seebeck系数、电导率、电热导率和功率因数的计算结果.最后,给出了β-Ga_(2)O_(3)的热电性能因子随载流子浓度和温度的变化趋势.结果表明,在高载流子浓度和高温下,β-Ga_(2)O_(3)具有较高的热电性能因子.The electrical,thermal,and thermoelectric properties of β-Ga_(2)O_(3) were calculated using first-principles calculation methods and Boltzmann transport theory,and the variation of the thermoelectric performance factor with carrier concentration and temperature was determined.The influence of phonon scattering and polar optical phonon scattering on the average electron relaxation time was also considered,and the calculated results of the Seebeck coefficient,electrical conductivity,thermal conductivity,and figure of merit of β-Ga_(2)O_(3) at different carrier concentrations and temperatures were described in detail.Finally,the trend of the thermoelectric performance factor of β-Ga_(2)O_(3) with carrier concentration and temperature was presented.The results showed that β-Ga_(2)O_(3) exhibits a high thermoelectric performance factor at high carrier concentration and high temperature.

关 键 词：Ga_(2)O_(3) 第一性原理计算 波尔兹曼输运理论 热电性质 

分 类 号：O64[理学—物理化学]