The structural, electronic, and optical properties of organic-inorganic mixed halide perovskites CH3NH3Pb(I1-y Xy)3 (X=Cl, Br)

doi:10.1088/1674-1056/27/6/067102

Abstract Methylammmonium lead iodide perovskites (CH₃NH₃PbI₃) have received wide attention due to their superior optoelectronic properties. We performed first-principles calculations to investigate the structural, electronic, and optical properties of mixed halide perovskites CH₃NH₃Pb(I_1-yX_y)₃ (X=Cl, Br; y=0, 0.33, 0.67). Our results reveal the reduction of the lattice constants and dielectric constants and enhancement of band gaps with increasing doping concentration of Cl^-/Br^- at I^-. Electronic structure calculations indicate that the valance band maximum (VBM) is mainly governed by the halide p orbitals and Pb 6s orbitals, Pb 6p orbitals contribute the conduction band minimum (CBM) and doping does not change the direct semiconductor material. The organic cation[CH₃NH₃]⁺ does not take part in the formation of the band and only one electron donates to the considered materials. The increasing trends of the band gap with Cl content from y=0 (0.793 eV) to y=0.33 (0.953 eV) then to y=0.67 (1.126 eV). The optical absorption of the considered structures in the visible spectrum range is decreased but after doping the stability of the material is improving.

Keywords: density functional theory organic-inorganic perovskite doping absorption efficiency

Received: 04 January 2018
Revised: 03 April 2018
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	87.16.A-	(Theory, modeling, and simulations)
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
	52.25.Mq	(Dielectric properties)

Fund: Project supported by the Financial Support from the "12th Five-Year" Science and Technology Research Project of the Education Department of Jilin Province (Grant No.[2016]494) and the National Natural Science Foundation of China (Grant No.21173035).

Corresponding Authors: Yongqing Qiu
E-mail: qiuyq466@nenu.edu.cn

Cite this article:

Miao Jiang(姜淼), Naihang Deng(邓乃航), Li Wang(王丽), Haiming Xie(谢海明), Yongqing Qiu(仇永清) The structural, electronic, and optical properties of organic-inorganic mixed halide perovskites CH₃NH₃Pb(I_1-y X_y)₃ (X=Cl, Br) 2018 Chin. Phys. B 27 067102

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The structural, electronic, and optical properties of organic-inorganic mixed halide perovskites CH3NH3Pb(I1-y Xy)3 (X=Cl, Br)

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The structural, electronic, and optical properties of organic-inorganic mixed halide perovskites CH₃NH₃Pb(I_1-y X_y)₃ (X=Cl, Br)