【作者】 肖忠良； 曹忠； 吴道新； 李宇春； 尹周澜； 陈启元；

【Author】 Xiao Zhongliang, Cao Zhong, Wu Daoxin, Li Yuchun, Yin Zhoulan, Chen Qiyuan(College of Chemistry and Environment Engineering, Changsha University of Science and technology, Changsha 410076, China; College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China)

【机构】 长沙理工大学化学与环境工程学院； 中南大学化学化工学院；

【摘要】 运用基于密度泛函和赝势理论计算了Zn4Sb3的能带和态密度,从计算得到的能带结构中求出价带顶和导带底的有效质量,由电子结构相应的计算方法估算了Zn4Sb3的电导率、热导率、Seebeck系数和材料的热电品质因子。结果表明Zn4Sb的品质因子在625K附近达到最大值3．7 μW·cm-1·K-1,该方法对于半导体热电性能的预测具有重要意义。更多还原

【Abstract】 The thermoelectric properties of Zn4Sb3 was investigated by density function theory(DFT) and solid physical method. The electronic structures of Zn4Sb3 was studied by the quantum chemistry software Cambride Serial Total Energy Package (CASTEP) which is based on density function theory(DFT). Effective masses at the top of valence band and at the bottom of conduction band were deduced from the band structure. According to calculational method of the electronic structures and macroscopic properties, electronic conductivity, thermoelectric power, thermal conductivity and figure of merit of materials were computed. The results indicate that the Maximum of figure of merit of Zn4Sba is 3.7 μW·cm-1·K-1.更多还原