【作者】 肖忠良； 刘丹； 曹忠； 王成峰； 吴道新； 尹周澜； 陈启元；

【Author】 Xiao Zhongliang~(1,2*) Liu Dan~1 Cao Zhong~1 Wang Chengfeng~1 Wu Daoxin~1 Yin Zhoulan~2 Chen Qiyuan~2 (1.College of Chemistry and Bioengineering,Changsha University of Science and Technology,Changsha 410076,China;2.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系； 中南大学化学化工学院；

【摘要】 本文运用基于密度泛函和赝势理论计算了 Cd 掺杂 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 Cd 掺杂 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 Cd 掺杂 Zn₄Sb₃的品质因子在625K 附近达到最大值0.0039 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 Cd-doped 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 calculation method of the electronic structures and macroscopic properties, the electronic conductivity, thermoelectric power, thermal conductivity and figure of merit of materials in the different temperture were computed. The results indicated that the maximum of figure of merit of Cd-doped Zn₄Sb₃ increased and was up to 0.0039 K^-1.更多还原