First-principles study of the structural, optoelectronic and thermophysical properties of the π-SnSe for thermoelectric applications

Beilstein Journal of Nanotechnology

article

Muhammad Atif Sattar¹  Najwa Al Bouzieh¹  Maamar Benkraouda¹  Noureddine Amrane¹ 

[1] Physics Department, College of Science, United Arab Emirates University;National Water and Energy Center ,(NWEC), United Arab Emirates University

关键词: density functional theory (DFT);    electronic properties;    lattice thermalconductivity;    optical properties;    thermodynamic properties;    thermoelectric properties;    tin selenide (SnSe);   

DOI  :  10.3762/bjnano.12.82

学科分类：环境监测和分析

来源: Beilstein - Institut zur Foerderung der Chemischen Wissenschaften

【 摘 要 】

Tin selenide (SnSe) has thermoelectric (TE) and photovoltaic (PV) applications due to its exceptional advantages, such as theremarkable figure of merit (ZT ≈ 2.6 at 923 K) and excellent optoelectronic properties. In addition, SnSe is nontoxic, inexpensive,and relatively abundant. These aspects make SnSe of great practical importance for the next generation of thermoelectric devices.Here, we report structural, optoelectronic, thermodynamic, and thermoelectric properties of the recently experimentally identifiedbinary phase of tin monoselenide (π-SnSe) by using the density functional theory (DFT). Our DFT calculations reveal that π-SnSefeatures an optical bandgap of 1.41 eV and has an exceptionally large lattice constant (12.2 Å, P213). We report several thermodynamic, optical, and thermoelectric properties of this π-SnSe phase for the first time. Our finding shows that the π-SnSe alloy isexceptionally promising for the next generation of photovoltaic and thermoelectric devices at room and high temperatures.

【 授权许可】

CC BY