First-principles study of point defects in solar cell semiconductor CuI

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	First-principles study of point defects in solar cell semiconductor CuI
	H. Chen; C. Y. Wang; J. T. Wang; Y. Wu; S. X. Zhou
	2013
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	413 页码:116-119
摘要	Hybrid density functional theory is used to study the formation energies and transition levels of point defects V-Cu, V-I, I-Cu, Cu-I and O-I in CuI. It is shown that the Heyd-Scuseria-Ernzerhof (HSE06) method can accurately describe the band gap of bulk CuI. As a solar cell material, we find that p-type semiconductor CuI can be obtained under the iodine-rich and copper-poor conditions. Our results are in good agreement with experiment and provide an excellent account for tuning the structural and electronic properties of CuI. Crown Copyright (c) 2012 Published by Elsevier B.V. All rights reserved.
部门归属	[chen, hui ; wu, ying ; zhou, shao-xiong] adv technol & mat co ltd, china iron & steel res inst grp, beijing 100081, peoples r china. [wang, chong-yu] cent iron & steel res inst, beijing 100081, peoples r china. [wang, chong-yu] tsinghua univ, dept phys, beijing 100084, peoples r china. [wang, jian-tao] chinese acad sci, inst phys, beijing natl lab condensed matter phys, beijing 100190, peoples r china. [wang, chong-yu] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. ; wang, cy (reprint author), cent iron & steel res inst, beijing 100081, peoples r china. ; cywang@mail.tsinghua.edu.cn
关键词	Cui Semiconductor Point Defects First-principles Structural-properties Optical-properties Pressure Cubr Cucl Halides Density Films
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71152
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Chen,C. Y. Wang,J. T. Wang,et al. First-principles study of point defects in solar cell semiconductor CuI[J]. Physica B-Condensed Matter,2013,413:116-119.
APA	H. Chen,C. Y. Wang,J. T. Wang,Y. Wu,&S. X. Zhou.(2013).First-principles study of point defects in solar cell semiconductor CuI.Physica B-Condensed Matter,413,116-119.
MLA	H. Chen,et al."First-principles study of point defects in solar cell semiconductor CuI".Physica B-Condensed Matter 413(2013):116-119.