Characterization of vibrational and mechanical properties of quaternary compounds Cu2ZnSnS4 and Cu2ZnSnSe4 in kesterite and stannite structures

被引：205

作者：

Gurel, Tanju ^{[1
,2
]}

Sevik, Cem ^{[1
]}

Cagin, Tahir ^{[1
]}

机构：

[1] Texas A&M Univ, Artie McFerrin Dept Chem Engn & Mat Sci & Engn, College Stn, TX 77845 USA

[2] Namik Kemal Univ, Dept Phys, TR-59030 Tekirdag, Turkey

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 20期

基金：

美国国家科学基金会;

关键词：

THIN-FILMS; OPTICAL-PROPERTIES; CRYSTAL-STRUCTURE; SOLAR-CELLS; GROWTH; PSEUDOPOTENTIALS; SULFURIZATION; PRECURSOR;

D O I：

10.1103/PhysRevB.84.205201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this paper, structural, elastic, and dynamical properties of Cu2ZnSnS4 and Cu2ZnSnSe4 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 kesterite or stannite crystal structure, is verified by using both elastic constants and phonon dispersions results. No significant difference is observed between the calculated energetic, mechanical, and dynamical properties of the kesterite and stannite phases of either compound. Using extensively rich sampled first Brillouin-zone phonon data, relaxation time-dependent lattice thermal conductivities are predicted through the solution of the phonon Boltzmann transport equation. For both compounds, the relaxation time-dependent lattice thermal conductivity of the stannite structure along the x or y directions is found to be similar to 25% larger than its value in the z direction; in contrast, the predicted difference in the kesterite structure is only similar to 5%.

引用

页数：7

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