|First-principles study of point defects in solar cell semiconductor CuI|
|H. Chen; C. Y. Wang; J. T. Wang; Y. Wu; S. X. Zhou
|Source Publication||Physica B-Condensed Matter
|Abstract||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.|
; 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.
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.
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.
H. Chen,et al."First-principles study of point defects in solar cell semiconductor CuI".Physica B-Condensed Matter 413(2013):116-119.
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