AgKTe: An intrinsic semiconductor material with high thermoelectric properties at room temperature

作者：Ma, Hao; Yang, Chuan-Lu^*; Wang, Mei-Shan; Ma, Xiao-Guang

来源：Journal of Alloys and Compounds, 2018, 739: 35-40.

DOI：10.1016/j.jallcom.2017.12.205

• Thermoelectric materials
• Electronic band structure
• Electronic properties
• Electrical transport
• Thermoelectric
• Computer simulations

The good thermoelectric properties of AgKTe at room temperature are identified by using the first-principles density functional theory. Based on the optimized geometrical structure, electronic properties, we calculate the relaxation time with deform potential theory. The transport coefficients including electronic thermal conductivity, Seebeck coefficient, and electrical conductivity are obtained with semiclassical Boltzmann transport theory and relaxation time approximation. The lattice thermal conductivity at room temperature is calculated by using the Debye-Callaway model. The thermoelectric figure of merit of AgKTe is determined and compared with other typical thermoelectric materials. The results demonstrate that for both the n-type and the p-type AgKTe, the maximum thermoelectric figure of merit of 1.7 can be achieved at room temperature by means of tuning the carrier concentration. Therefore, AgKTe could be a promising candidate of thermoelectric materials.

• 出版日期2018-3-30
• 单位鲁东大学