Electronic Structure and Transport Coefficients of the Thermoelectric Materials Bi2Te3 from First-principles Calculations
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2017年第1期
论文作者：颜欣心 ZHENG Wenwen LIU Fengming 杨述华
文章页码：11 - 15
摘 要：The electronic structures of bulk Bi2Te3 crystals were investigated by the first-principles calculations.The transport coefficients including Seeback coefficient and power factor were then calculated by the Boltzmann theory,and further evaluated as a function of chemical potential assuming a rigid band picture.The results suggest that p-type doping in the Bi2Te3 compound may be more favorable than n-type doping.From this analysis results,doping effects on a material will exhibit high ZT.Furthermore,we can also find the right doping concentration to produce more efficient materials,and present the "advantage filling element map" in detail.
颜欣心1,2，ZHENG Wenwen3，LIU Fengming4，杨述华1
1. Department of Orthopaedic Surgery, Union Hospital, Tongji Medical College, Huazhong University of Science and Technology2. Department of Orthopaedic Surgery, Wuhan Third Hospital3. School of Science, Wuhan Institute of Technology4. School of Science, Hubei University of Technology
摘 要：The electronic structures of bulk Bi2Te3 crystals were investigated by the first-principles calculations.The transport coefficients including Seeback coefficient and power factor were then calculated by the Boltzmann theory,and further evaluated as a function of chemical potential assuming a rigid band picture.The results suggest that p-type doping in the Bi2Te3 compound may be more favorable than n-type doping.From this analysis results,doping effects on a material will exhibit high ZT.Furthermore,we can also find the right doping concentration to produce more efficient materials,and present the "advantage filling element map" in detail.
关键词：
