Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport

被引：241

作者：

Skelton, Jonathan M. ^{[1
]}

Burton, Lee A. ^{[2
]}

Jackson, Adam J. ^{[3
]}

Oba, Fumiyasu ^{[2
]}

Parker, Stephen C. ^{[1
]}

Walsh, Aron ^{[1
,4
,5
,6
]}

机构：

[1] Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England

[2] Tokyo Inst Technol, Lab Mat & Struct, Inst Innovat Res, Midori Ku, 4259 Nagatsuta, Yokohama, Kanagawa 2268503, Japan

[3] UCL, Kathleen Lonsdale Mat Chem, Dept Chem, 20 Gordon St, London WC1H 0AJ, England

[4] Imperial Coll London, Dept Mat, Exhibition Rd, London SW7 2AZ, England

[5] Yonsei Univ, Global Inst E3, Seoul 120749, South Korea

[6] Yonsei Univ, Dept Mat Sci & Engn, Seoul 120749, South Korea

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2017年 / 19卷 / 19期

基金：

日本学术振兴会; 英国工程与自然科学研究理事会;

关键词：

CHEMICAL-VAPOR-DEPOSITION; THIN-FILMS; HIGH-TEMPERATURE; SOLAR-CELLS; HIGH-PRESSURE; CUBIC PHASE; ZINC BLENDE; CRYSTAL; CONDUCTIVITY; PERFORMANCE;

D O I：

10.1039/c7cp01680h

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present an in-depth first-principles study of the lattice dynamics of the tin sulphides SnS2, Pnma and p-cubic SnS and Sn2S3. An analysis of the harmonic phonon dispersion and vibrational density of states reveals phonon bandgaps between low-and high-frequency modes consisting of Sn and S motion, respectively, and evidences a bond-strength hierarchy in the low-dimensional SnS2, Pnma SnS and Sn2S3 crystals. We model and perform a complete characterisation of the infrared and Raman spectra, including temperature-dependent anharmonic linewidths calculated using many-body perturbation theory. We illustrate how vibrational spectroscopy could be used to identify and characterise phase impurities in tin sulphide samples. The spectral linewidths are used to model the thermal transport, and the calculations indicate that the low-dimensional Sn2S3 has a very low lattice thermal conductivity, potentially giving it superior performance to SnS as a candidate thermoelectric material.

引用

页码：12452 / 12465

页数：14

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