Strain effect on electronic structure and thermoelectric properties of orthorhombic SnSe: A first principles study

Journal Article · Sun Nov 15 00:00:00 EST 2015 · AIP Advances

DOI:https://doi.org/10.1063/1.4936636· OSTI ID:22492191

Cuong, Do Duc; Lee, Joo-Hyong ^[1]

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1. Department of Materials Science and Engineering, Gwangju Institute of Science and Technology, Gwangju (Korea, Republic of)

Strain effect on thermoelectricity of orthorhombic SnSe is studied using density function theory. The Seebeck coefficients are obtained by solving Boltzmann Transport equation (BTE) with interpolated band energies. As expected from the crystal structure, calculated Seebeck coefficients are highly anisotropic, and agree well with experiment. Changes in the Seebeck coefficients are presented, when strain is applied along b and c direction with strength from -3% to +3%, where influence by band gaps and band dispersions are significant. Moreover, for compressive strains, the sign change of Seebeck coefficients at particular direction suggests that the bipolar transport is possible for SnSe.

• OSTI ID: 22492191
• Journal Information: AIP Advances, Vol. 5, Issue 11; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 2158-3226
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ANISOTROPY
BOLTZMANN EQUATION
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
ENERGY GAP
ORTHORHOMBIC LATTICES
SEEBECK EFFECT
STRAINS
THERMOELECTRIC PROPERTIES
THERMOELECTRICITY
TIN SELENIDES