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.
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.
基金
Kulwinder Kaur thanks Council of Scientific&Industrial Research(CSIR),India for providing fellowship
