Characterization of vibrational and mechanical properties of quaternary compounds Cu<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>ZnSn<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>S</mml:mi><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and Cu<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>ZnSnSe<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi/><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>in kesterite and stannite structures

Gürel, Tanju; Sevik, Cem; Çağın, Tahir

doi:10.1103/physrevb.84.205201

Public

Characterization of vibrational and mechanical properties of quaternary compounds Cu2ZnSnS4and Cu2ZnSnSe4in kesterite and stannite structures

Published in Physical Review B • Nov 1, 2011

Authors:

Tanju Gürel

Cem Sevik

Tahir Çağın

Abstract

In this paper, structural, elastic, and dynamical properties of Cu${}_{2}$ZnSnS${}_{4}$ and Cu${}_{2}$ZnSnSe${}_{4}$ are calculated for kesterite and stannite structures using the density functional and density functional perturbation theories. The stability of these two materials, either in a keste...

Subject

Kesterite

Phonon

Brillouin zone

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