Available online at www.sciencedirect.com ScienceDirect Materials Today: Proceedings 5 (2018) 14150–14154 www.materialstoday.com/proceedings 2214-7853 © 2017 Elsevier Ltd. All rights reserved. Selection and/or Peer-review under responsibility of SACT 2016. SACT 2016 Electronic structure and thermoelectric properties of Bi 2-x Sb x Te 3 (x = 0, 0.33, 0.67) by first principle calculation S. Ruamruk a,b , K. Singsoog a,b , P. Pilasuta a,b , S. Paengson a,b , W. Namhongsa a,b , M. Rittiruam b,c , T. Seetawan a,b,c, * a Thermoelectirc Research Laboratory, Center of Excellence on Alternative Energy, Research and Development Institution, Sakon Nakhon Rajabhat University 47000, Thailand b Program of Physics, Faculty of Science and Technology, Sakon Nakhon Rajabhat University, Sakon Nakhon 47000, Thailand c Simulation Research Laboratory, Center of Excellence on Alternative Energy, Research and Development Institution, Sakon Nakhon Rajabhat University, Sakon Nakhon 47000, Thailand Abstract The electronic structure and thermoelectric properties of Bi 2-x Sb x Te 3 (x = 0, 0.33, 0.67) were systematically investigated by the first-principles calculations and Boltzmann transport theory based on QUANTUM ERPREESO and BoltzTraP. According to the calculated electrical conductivity, Seebeck coefficient and thermal conductivity with respected to empirical scattering by substituted Bi by Sb for rhombohedral structure exhibit diverse anisotropic thermoelectric properties. It is found that the Bi 2-x Sb x Te 3 (x = 0, 0.33, 0.67) show n- and p-type substituting better thermoelectric performance compared to Bi 2 Te 3 . We would like to be beneficial to stimulate further theoretical and experimental works. © 2017 Elsevier Ltd. All rights reserved. Selection and/or Peer-review under responsibility of SACT 2016. Keywords: Thermoelectric properties; Boltzmann transport theory; Bi 2-x Sb x Te 3 ; density functional theory; semiconductor 1. Introduction Thermoelectric (TE) materials have been earned heat into electricity as well as it much attention for their potential application in power generate and refrigerate [1]. The quality of TE materials is related to a parameter called the dimensionless figure of merit: 2 /( ) e L ZT S T      , where S is the Seebeck coefficient, T is absolute * Corresponding author. Tel.: +6642-744-319; fax: +6642-744-319. E-mail address: t_seetawan@snru.ac.th