Orientation Effects of CH3NH3+ on CH3NH3PbI3 Stability and Photoelectric Properties

doi:10.4028/www.scientific.net/MSF.850.245

	Orientation Effects of CH3NH3+ on CH3NH3PbI3 Stability and Photoelectric Properties
	Zhou, Jun; Tang, Fuling; Xue, Hongtao; Si, Fengjuan
	2016
会议日期	July 10, 2015 - July 14, 2015
会议地点	Guiyang, China
关键词	Calculations Convergence of numerical methods Energy gap Lead compounds Perovskite Perovskite solar cells Photoelectricity Thin film solar cells Change trends Crystal direction First-principles calculation Light absorbers Organic functional groups Orientation effect Photoelectric property Solar cell materials
卷号	850
DOI	10.4028/www.scientific.net/MSF.850.245
页码	245-252
英文摘要	The orientation effects of the organic functional groups CH3NH3++ along [100], [110], [111] and [210] on the stability and photoelectric properties of CH3NH3PbI3 were investigated using first-principles calculations. The results showed that the system energies when C-N bond was along [100]/[210] directions were lower than those while C-N bond was along [110]/[111] directions. The band gap while C-N bond was along [100]/[210] direction was larger than that while C-N bond was along [110]/111] direction. The system energy changed within the range of 0.8 eV, and the band gap changed within the range of 0.05 eV as CH3NH3+ moving along the same crystal direction. The optical properties of CH3NH3PbI3 with the C-N bond along [100] direction were different from those with the C-N bond along [111] direction, while the differences were not obvious. The change trends of optical properties with CH3NH3+ moving for two structures were in agreement with each other. The optical properties indicate that CH3NH3PbI3 is a good light absorber material for thin film solar cells. © 2016 Trans Tech Publications, Switzerland.
会议录	Materials Science Forum
会议录出版者	Trans Tech Publications Ltd
语种	英语
ISSN号	02555476
内容类型	会议论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/117228]
专题	材料科学与工程学院省部共建有色金属先进加工与再利用国家重点实验室
作者单位	School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou; 730050, China
推荐引用方式 GB/T 7714	Zhou, Jun,Tang, Fuling,Xue, Hongtao,et al. Orientation Effects of CH3NH3+ on CH3NH3PbI3 Stability and Photoelectric Properties[C]. 见:. Guiyang, China. July 10, 2015 - July 14, 2015.