Stability and electronic properties of polar and non-polar surfaces of CuI
作者： Jiajie Zhu , Mu Gu , Ravindra Pandey
DOI: 10.1016/J.APSUSC.2012.11.171
关键词:
摘要: a b s t r c The structural and electronic properties of polar non-polar surfaces CuI are investigated at the GGA- DFT level theory. results find that stability is directly related to interplanar distance as well atomic character terminating layer. I-terminated predicted be energetically preferred. We predict instability Cu-terminated (1 1 1) surface, whereas nonpolar 0) surface shows significant reconstruction with large layer rotation angle. ( ¯
harvard.edu
sci-hub.se 参考文章(22)
Ravindra Pandey, Peter Zapol, Mauro Caus`a, Theoretical study of nonpolar surfaces of aluminum nitride: Zinc blende (110) and wurtzite (101-|Am0) Physical Review B. ,vol. 55, ,(1997) , 10.1103/PHYSREVB.55.R16009
G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method Physical Review B. ,vol. 59, pp. 1758- 1775 ,(1999) , 10.1103/PHYSREVB.59.1758
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
V.P.S. Perera, K. Tennakone, Recombination processes in dye-sensitized solid-state solar cells with CuI as the hole collector Solar Energy Materials and Solar Cells. ,vol. 79, pp. 249- 255 ,(2003) , 10.1016/S0927-0248(03)00103-X
M.-H. Tsai, John D. Dow, Ruo Ping Wang, R. V. Kasowski, Relaxation of zinc-blende (110) surfaces Physical Review B. ,vol. 40, pp. 9818- 9823 ,(1989) , 10.1103/PHYSREVB.40.9818
B. Amrani, T. Benmessabih, M. Tahiri, I. Chiboub, S. Hiadsi, F. Hamdache, First principles study of structural, elastic, electronic and optical properties of CuCl, CuBr and CuI compounds under hydrostatic pressure Physica B-condensed Matter. ,vol. 381, pp. 179- 186 ,(2006) , 10.1016/J.PHYSB.2006.01.447
Dagui Chen, Yongjing Wang, Zhang Lin, Jiakui Huang, XianZhi Chen, Danmei Pan, Feng Huang, Growth Strategy and Physical Properties of the High Mobility P-Type CuI Crystal Crystal Growth & Design. ,vol. 10, pp. 2057- 2060 ,(2010) , 10.1021/CG100270D
D. L. Lessor, C. B. Duke, A. Kahn, W. K. Ford, Ionicity dependence of surface bond lengths on the (110) cleavage faces of isoelectronic zincblende structure compound semiconductors: GaP, ZnS, and CuCl Journal of Vacuum Science and Technology. ,vol. 11, pp. 2205- 2209 ,(1993) , 10.1116/1.578393
P.M Sirimanne, M Rusop, T Shirata, T Soga, T Jimbo, Characterization of transparent conducting CuI thin films prepared by pulse laser deposition technique Chemical Physics Letters. ,vol. 366, pp. 485- 489 ,(2002) , 10.1016/S0009-2614(02)01590-7
Takeshi Tanaka, Keishi Kawabata, Masataka Hirose, Transparent, conductive CuI films prepared by rf-dc coupled magnetron sputtering Thin Solid Films. pp. 179- 181 ,(1996) , 10.1016/0040-6090(96)08607-5