中国物理B ›› 2016, Vol. 25 ›› Issue (2): 26402-026402.doi: 10.1088/1674-1056/25/2/026402

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

First principle investigation of the electronic and thermoelectric properties of Mg2C

Kulwinder Kaur and Ranjan Kumar   

  1. Department of Physics, Panjab University, Chandigarh-160014 (India)
  • 收稿日期:2015-09-15 修回日期:2015-10-25 出版日期:2016-02-05 发布日期:2016-02-05
  • 通讯作者: Kulwinder Kaur E-mail:kulwinderphysics@gmail.com

First principle investigation of the electronic and thermoelectric properties of Mg2C

Kulwinder Kaur and Ranjan Kumar   

  1. Department of Physics, Panjab University, Chandigarh-160014 (India)
  • Received:2015-09-15 Revised:2015-10-25 Online:2016-02-05 Published:2016-02-05
  • Contact: Kulwinder Kaur E-mail:kulwinderphysics@gmail.com

摘要: In this paper, electronic and thermoelectric properties of Mg2C 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 Mg2C 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 Mg2C have been calculated in a temperature range of 100 K-1200 K.

关键词: semiconductors, thermoelectric and thermo magnetic effects, electric and thermal conductivity, density functional theory

Abstract: In this paper, electronic and thermoelectric properties of Mg2C 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 Mg2C 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 Mg2C have been calculated in a temperature range of 100 K-1200 K.

Key words: semiconductors, thermoelectric and thermo magnetic effects, electric and thermal conductivity, density functional theory

中图分类号:  (Semiconductors)

  • 64.70.kg
72.15.Jf (Thermoelectric and thermomagnetic effects) 74.25.fc (Electric and thermal conductivity) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)