期刊
ADVANCED ENERGY MATERIALS
卷 4, 期 1, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/aenm.201300712
关键词
-
类别
资金
- National Science Foundation [CHE-1230246]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- U.S. Department of Energy [DE-AC36-08GO28308]
- Ohio Research Scholar Program (ORSP)
Through first-principle density functional theory (DFT) calculations, the atomic structure and electronic properties of intrinsic and passivated Sigma 3 (114) grain boundaries (GBs) in Cu2ZnSnSe4 (CZTSe) are studied. Intrinsic GBs in CZTSe create localized deep states within the band gap and thus act as Shockley-Read-Hall recombination centers, which are detrimental to cell performance. Defects, such as Zn-Sn (Zn atoms on Sn sites), Na-i(+) (interstitial Na ions), and O-Se (O atoms on Se sites), prefer to segregate into GBs in CZTSe. The segregation of these defects at GBs exhibit two beneficial effects: 1) eliminating the deep gap states via wrong bonds breaking or weakening at GBs, making GBs electrically benign; and 2) creating hole barriers and electron sinkers, promoting effective charge separation at GBs. The results suggest a unique chemical approach for engineering GBs in CZTSe to achieve improved cell performance.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据