First principle investigation of the electronic and thermoelectric properties of Mg2C
First principle investigation of the electronic and thermoelectric properties of Mg_2C作者机构:Department of Physics Pan jab University Chandigarh-160014 India
出 版 物:《Chinese Physics B》 (中国物理B(英文版))
年 卷 期:2016年第25卷第2期
页 面:355-359页
核心收录:
学科分类:080903[工学-微电子学与固体电子学] 0809[工学-电子科学与技术(可授工学、理学学位)] 07[理学] 08[工学] 080501[工学-材料物理与化学] 070203[理学-原子与分子物理] 0805[工学-材料科学与工程(可授工学、理学学位)] 080502[工学-材料学] 0704[理学-天文学] 0702[理学-物理学]
基 金:Kulwinder Kaur thanks Council of Scientific&Industrial Research(CSIR) India for providing fellowship
主 题:semiconductors thermoelectric and thermo magnetic effects electric and thermal conductivity density functional theory
摘 要:In this paper, electronic and thermoelectric properties of Mg_2C are investigated by using first principle pseudo potential method based on density functional theory and Boltzmann transport equations. We calculate the lattice parameters,bulk modulus, band gap and thermoelectric properties(Seebeck coefficient, electrical conductivity, and thermal conductivity) of this material at different temperatures and compare them with available experimental and other theoretical data. The calculations show that Mg_2C is indirect band semiconductor with a band gap of 0.75 eV. The negative value of Seebeck coefficient shows that the conduction is due to electrons. The electrical conductivity decreases with temperature and Power factor(PF) increases with temperature. The thermoelectric properties of Mg_2C have been calculated in a temperature range of 100 K–1200 K.