Effect of pressure on electronic and thermoelectric properties of magnesium silicide: A density functional theory study

作     者：Kulwinder Kaur Ranjan Kumar 

作者机构：Department of Physics Panjab University 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2016年第25卷第5期

页      面：246-252页

核心收录：

学科分类：080903[工学-微电子学与固体电子学] 081704[工学-应用化学] 07[理学] 0809[工学-电子科学与技术（可授工学、理学学位）] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 

基　　金：Project supported by the Council of Scientific&Industrial Research(CSIR) India 

主　　题：semiconductors effects of pressure electric and thermal conductivity density functional theory 

摘      要：We study the effect of pressure on electronic and thermoelectric properties of Mg_2Si using the density functional theory and Boltzmann transport equations. The variation of lattice constant, band gap, bulk modulus with pressure is also analyzed. Further, the thermoelectric properties（Seebeck coefficient, electrical conductivity, electronic thermal conductivity） have been studied as a function of temperature and pressure up to 1200 K. The results show that Mg_2Si is an n-type semiconductor with a band gap of 0.21 eV. The negative value of the Seebeck coefficient at all pressures indicates that the conduction is due to electrons. With the increase in pressure, the Seebeck coefficient decreases and electrical conductivity increases. It is also seen that, there is practically no effect of pressure on the electronic contribution of thermal *** paper describes the calculation of the lattice thermal conductivity and figure of merit of Mg_2Si at zero pressure. The maximum value of figure of merit is attained 1.83 × 10^（-3） at 1000 K. The obtained results are in good agreement with the available experimental and theoretical results.