TY - JOUR
T1 - New phase of lead chalcogenide alloy: Ternary alloy PbSrSe2 for future thermoelectric application
T2 - Ternary alloy PbSrSe2 for future thermoelectric application
AU - Low, Lay Chen
AU - Chang, Yee Hui Robin
AU - Yong, Yik Seng
AU - Lim, Thong Leng
AU - Yoon, Tiem Leong
AU - Lim, Kian Ming
N1 - Publisher Copyright:
© 2022 Acta Materialia Inc.
PY - 2022/6
Y1 - 2022/6
N2 - Lead chalcogenides PbX (X = S, Se, Te) have gained widespread research interest due to their excellent thermoelectric properties. In contrast, their ternary structures, which are projected to exhibit enhanced thermoelectric performance, have not been fully explored. In this work, variable composition search of stable Pb–Sr–Se compounds has been performed by means of evolutionary algorithm combined with first principles calculations. A new tetragonal phase, PbSrSe2, is found and its structural stability has been verified through phonon dispersion and elasticity calculations. Along the way, we investigated the mechanical properties such as elastic moduli, Poisson's ratio, Vickers's hardness and fracture toughness. PbSrSe2 shows lower lattice thermal conductivity than its parent structures (PbSe and SrSe) which is 0.25 W/mK. At optimum hole doping concentration of 1019 cm−3, its predicted figure of merit reaches 0.9 at 1000 K.
AB - Lead chalcogenides PbX (X = S, Se, Te) have gained widespread research interest due to their excellent thermoelectric properties. In contrast, their ternary structures, which are projected to exhibit enhanced thermoelectric performance, have not been fully explored. In this work, variable composition search of stable Pb–Sr–Se compounds has been performed by means of evolutionary algorithm combined with first principles calculations. A new tetragonal phase, PbSrSe2, is found and its structural stability has been verified through phonon dispersion and elasticity calculations. Along the way, we investigated the mechanical properties such as elastic moduli, Poisson's ratio, Vickers's hardness and fracture toughness. PbSrSe2 shows lower lattice thermal conductivity than its parent structures (PbSe and SrSe) which is 0.25 W/mK. At optimum hole doping concentration of 1019 cm−3, its predicted figure of merit reaches 0.9 at 1000 K.
KW - Crystal structure prediction
KW - First-principles calculations
KW - Lead chalcogenide alloy
KW - Mechanical properties
KW - Thermoelectric
UR - http://www.scopus.com/inward/record.url?scp=85129367580&partnerID=8YFLogxK
U2 - 10.1016/j.mtla.2022.101443
DO - 10.1016/j.mtla.2022.101443
M3 - Article
AN - SCOPUS:85129367580
SN - 2589-1529
VL - 23
JO - Materialia
JF - Materialia
M1 - 101443
ER -