碲化镉光电
空位缺陷
接受者
亚稳态
材料科学
非谐性
极化子
从头算
载流子
能量转换效率
电子
光电子学
化学物理
原子物理学
化学
凝聚态物理
物理
结晶学
有机化学
量子力学
作者
Seán R. Kavanagh,Aron Walsh,David O. Scanlon
出处
期刊:ACS energy letters
[American Chemical Society]
日期:2021-03-19
卷期号:: 1392-1398
被引量:41
标识
DOI:10.1021/acsenergylett.1c00380
摘要
CdTe is currently the largest thin-film photovoltaic technology. Non-radiative electron–hole recombination reduces the solar conversion efficiency from an ideal value of 32% to a current champion performance of 22%. The cadmium vacancy (VCd) is a prominent acceptor species in p-type CdTe; however, debate continues regarding its structural and electronic behavior. Using ab initio defect techniques, we calculate a negative-U double-acceptor level for VCd, while reproducing the VCd1– hole–polaron, reconciling theoretical predictions with experimental observations. We find the cadmium vacancy facilitates rapid charge-carrier recombination, reducing maximum power-conversion efficiency by over 5% for untreated CdTe—a consequence of tellurium dimerization, metastable structural arrangements, and anharmonic potential energy surfaces for carrier capture.
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