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

Do Duc Cuong | Zendy; S. H. Rhim | Zendy; Joo-Hyong Lee | Zendy; Soon Cheol Hong | Zendy

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

Author(s) -

Do Duc Cuong,

S. H. Rhim,

Joo-Hyong Lee,

Soon Cheol Hong

Publication year - 2015

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4936636

Subject(s) - seebeck coefficient , thermoelectric effect , condensed matter physics , orthorhombic crystal system , materials science , boltzmann constant , electronic band structure , boltzmann equation , strain (injury) , anisotropy , density functional theory , crystal structure , thermodynamics , physics , chemistry , crystallography , optics , quantum mechanics , medicine

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

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