中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Structural, electronic and optical properties of famatinite and enargite Cu3SbS4 under pressure: A theoretical investigation

文献类型:期刊论文

作者Li J(李健)1; Han XX(韩修训)1,2; Li JJ(李佳佳)1,3; Zhao Y(赵雲)1; Fan, Changzeng4; Han XX(韩修训)
刊名Physica Status Solidi (b)-basic solid state physics
出版日期2017
卷号254期号:5页码:1600608(1-10)
关键词band gap Cu3SbS4 first-principles calculations high pressure phase stability
ISSN号0370-1972
通讯作者韩修训
英文摘要

The structural, electronic and optical properties of Cu3SbS4 with different crystalline structures have been investigated by using the PBE generalised gradient approximation and hybrid functional method (HSE06) to density functional theory at ambient and high pressure. The calculated elastic constants and phonon dispersions reveal that both the famatinite and enargite phases are mechanically and dynamically stable, except for the cubic math formula phase. The energy difference between famatinite and enargite is fairly small within the studied pressure range. Calculations on electronic band structure indicate that famatinite and enargite Cu3SbS4 are direct band gap materials with relatively low values of 0.39 and 0.32 eV, respectively, and the band gap increases with the increasing pressure. The optical properties calculations predict a blue-shift in the absorption edges of famatinite and enargite in response to the applied pressure.

学科主题材料科学与物理化学
收录类别SCI
资助信息the National Natural Science Foundation of China (grant no. 61376066);the “Top Hundred Talents Program” of Chinese Academy of Sciences (CAS)
语种英语
WOS记录号WOS:000401149700012
源URL[http://210.77.64.217/handle/362003/21898]  
专题兰州化学物理研究所_清洁能源化学与材料实验室
兰州化学物理研究所_固体润滑国家重点实验室
通讯作者Han XX(韩修训)
作者单位1.Chinese Acad Sci, Lanzhou Inst Chem Phys, Lab Clean Energy Chem & Mat, Lanzhou 730000, Peoples R China
2.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100039, Peoples R China
4.Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China
推荐引用方式
GB/T 7714
Li J,Han XX,Li JJ,et al. Structural, electronic and optical properties of famatinite and enargite Cu3SbS4 under pressure: A theoretical investigation[J]. Physica Status Solidi (b)-basic solid state physics,2017,254(5):1600608(1-10).
APA Li J,Han XX,Li JJ,Zhao Y,Fan, Changzeng,&韩修训.(2017).Structural, electronic and optical properties of famatinite and enargite Cu3SbS4 under pressure: A theoretical investigation.Physica Status Solidi (b)-basic solid state physics,254(5),1600608(1-10).
MLA Li J,et al."Structural, electronic and optical properties of famatinite and enargite Cu3SbS4 under pressure: A theoretical investigation".Physica Status Solidi (b)-basic solid state physics 254.5(2017):1600608(1-10).

入库方式: OAI收割

来源:兰州化学物理研究所

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