First-principles calculation on electron transport properties of Ca-Si. (2018)

• Record Type: Journal Article
• Authors: Rittiruam, Meena; Hemathulin, Suwipong; Yokhasing, Sirakan; Matarat, Korakot; Seetawan, Tosawat
• Is Part Of: Materials today. Volume 5:Number 6(2018)Part 1
• Page Start: 14052
• Page End: 14056
• Publication Date: 2018
• Subjects: Seebeck coefficient -- Electrical conductivity -- Boltzmann transport theory -- Density functional Theory -- Thermoelectric; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2018.02.060
• Languages: English
• ISSNs: 2214-7853

Abstract

Abstract: This work we evaluated the electronic structure and electron transport properties of CaSi, Ca2 Si, CaSi2, and Ca5 Si3 by using Quantum ESPRESSO and BoltzTraP. Our calculated appear high power factor 213 µW m –1 K –2 at hole concentration 1.54×10 22 cm –3 for CaSi, 959 µW m –1 K –2 at electron concentration 4.19×10 20 cm –3 for CaSi2, at 1200 K. In addition, Ca5 Si3 exhibit high power factor 715 µW m –1 K –2 at electron concentration 3.79×10 21 cm –3 at 700 K. The power factor of CaSi2 and Ca5 Si3 are strong candidate for thermoelectric material. © 2017 Elsevier Ltd. All rights reserved. Selection and/or Peer-review under responsibility of SACT 2016.