Carrier transportation in polycrystalline CuInSe_2 thin films with Cu-deficient grain boundaries

作     者：Bo Yin Chao-Gang Lou 

作者机构：School of Electronic Science and Engineering Southeast University 

出 版 物：《Rare Metals》 (稀有金属（英文版）)

年 卷 期：2015年第34卷第7期

页      面：510-516页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：financially supported by the Natural Science Foundation of Jiangsu (No. BK2011033) 

主　　题：First principle CuInSe2 Grain boundary Interface e 

摘      要：The interface energies and electronic structures of(112) grain boundaries of Cu In Se2 thin films were investigated by first-principle *** is found that the grain boundary with a Cu vacancy has low interface energy and exists widely in the *** Cu deficiency may cause the charge imbalance and result in an upward band bending at the grain *** also weakens the repulsion between Cu-3d orbital and Se-4p orbital and leads to the downward shift of valence band *** two mechanisms,namely the band bending from the charge imbalance and the depression of the valence band maximum, have effects on the(112) grain boundaries with different *** change of band structure forms a potential barrier to prevent electrons or holes from approaching the grain boundary and reduces their *** might be used to explain the effects of the grain boundary on carrier transportation and why polycrystalline Cu(In,Ga)Se2thin film solar cells have better performance than single-crystal cells.