Electronic and optical properties of CH3NH3Pb1-xAgxI3 from the first-principles calculations

doi:10.1063/1.5022343

CORC > 兰州理工大学 > 兰州理工大学 > 省部共建有色金属先进加工与再利用国家重点实验室

	Electronic and optical properties of CH3NH3Pb1-xAgxI3 from the first-principles calculations
	Si, Fengjuan 1; Tang, Fuling 1,2; Xue, Hongtao 1; Liu, Jingbo Louise 2
刊名	JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY
	2018-05
卷号	10 期号:3
ISSN号	1941-7012
DOI	10.1063/1.5022343
英文摘要	The optical and electronic properties of CH3NH3Pb1-xAgxI3 (MAPb(1-x)Ag(x)I(3)) (x = 0, 0.025, 0.050, 0.075, 0.100) are researched using first-principles calculations. The formation energy of the system increases with the increase in the doping concentration. When the doping concentration reaches 5%, it can be easily found that the valence band shifts toward high energy levels and the Fermi energy enters the valence band, and this indicates that MAPb(0.95)Ag(0.05)I(3) has a p-type conductive behavior. The optical band gap of MAPbI(3) is about 1.56 eV and the optical band gap increase of MAPb(1-x)Ag(x)I(3) is about 3.11 eV with Ag doping concentrations from 5% to 30%. The high-frequency dielectric constant of MAPbI(3) is 7.19. Published by AIP Publishing.
资助项目	Chinese Scholarship Council[201408625041]
WOS研究方向	Science & Technology - Other Topics ; Energy & Fuels
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000437280300012
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/32675]
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院
通讯作者	Tang, Fuling
作者单位	1.Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 2.Texas A&M Univ, Dept Chem, 700 Univ Blvd, Kingsville, TX 78363 USA
推荐引用方式 GB/T 7714	Si, Fengjuan,Tang, Fuling,Xue, Hongtao,et al. Electronic and optical properties of CH3NH3Pb1-xAgxI3 from the first-principles calculations[J]. JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY,2018,10(3).
APA	Si, Fengjuan,Tang, Fuling,Xue, Hongtao,&Liu, Jingbo Louise.(2018).Electronic and optical properties of CH3NH3Pb1-xAgxI3 from the first-principles calculations.JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY,10(3).
MLA	Si, Fengjuan,et al."Electronic and optical properties of CH3NH3Pb1-xAgxI3 from the first-principles calculations".JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY 10.3(2018).