Effect of surface composition on electronic properties of methylammonium lead iodide perovskite

Wei Geng; Chuan Jia Tong; Zhen Kun Tang; Chi Yung Yam; Yan Ning Zhang; Woon Ming Lau; Li Min Liu

doi:10.1016/j.jmat.2015.07.005

Effect of surface composition on electronic properties of methylammonium lead iodide perovskite

Wei Geng
, Chuan Jia Tong
, Zhen Kun Tang
, Chi Yung Yam
, Yan Ning Zhang
, Woon Ming Lau
, Li Min Liu^*

^*Corresponding author for this work

China Academy of Engineering Physics
Chengdu Green Energy and Green Manufacturing Technology R&D Center

Research output: Contribution to journal › Article › peer-review

59 Scopus citations

Abstract

Methylammonium lead iodide perovskite, CH₃NH₃PbI₃, is one of the most promising photovoltaic materials for low-cost and clean source of energy. In this work, the first-principles calculations were carried out to investigate the different composition of CH₃NH₃PbI₃ (001), including both methylammonium iodide terminated (MAI-T) and PbI₂ terminated (PBI₂-T) surfaces. The calculated surface energies show that the MAI-T is thermodynamical more stable than the PBI₂-T one under the equilibrium growth condition. The electronic properties of the two types of surfaces are also different. The band gap of PBI₂-T is obviously smaller than that of MAI-T due to the surface Pb states. Band gaps of MAI-T decrease with increasing thickness, while band gaps of PBI₂-T are insensitive to the slab thickness. The calculated optical absorption coefficients suggest that both terminations are effective solar energy absorbers in the visible light spectrum.

Original language	English
Pages (from-to)	213-220
Number of pages	8
Journal	Journal of Materiomics
Volume	1
Issue number	3
DOIs	https://doi.org/10.1016/j.jmat.2015.07.005
State	Published - 1 Sep 2015
Externally published	Yes

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

CHNHPbI
DFT
Electronic property
Surface

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10.1016/j.jmat.2015.07.005

Cite this

@article{e26c90e4648c4c3fb68d27e1c84a0239,

title = "Effect of surface composition on electronic properties of methylammonium lead iodide perovskite",

abstract = "Methylammonium lead iodide perovskite, CH3NH3PbI3, is one of the most promising photovoltaic materials for low-cost and clean source of energy. In this work, the first-principles calculations were carried out to investigate the different composition of CH3NH3PbI3 (001), including both methylammonium iodide terminated (MAI-T) and PbI2 terminated (PBI2-T) surfaces. The calculated surface energies show that the MAI-T is thermodynamical more stable than the PBI2-T one under the equilibrium growth condition. The electronic properties of the two types of surfaces are also different. The band gap of PBI2-T is obviously smaller than that of MAI-T due to the surface Pb states. Band gaps of MAI-T decrease with increasing thickness, while band gaps of PBI2-T are insensitive to the slab thickness. The calculated optical absorption coefficients suggest that both terminations are effective solar energy absorbers in the visible light spectrum.",

keywords = "CHNHPbI, DFT, Electronic property, Surface",

author = "Wei Geng and Tong, \{Chuan Jia\} and Tang, \{Zhen Kun\} and Yam, \{Chi Yung\} and Zhang, \{Yan Ning\} and Lau, \{Woon Ming\} and Liu, \{Li Min\}",

note = "Publisher Copyright: {\textcopyright} 2015 The Chinese Ceramic Society",

year = "2015",

month = sep,

day = "1",

doi = "10.1016/j.jmat.2015.07.005",

language = "英语",

volume = "1",

pages = "213--220",

journal = "Journal of Materiomics",

issn = "2352-8478",

publisher = "Chinese Ceramic Society",

number = "3",

}

TY - JOUR

T1 - Effect of surface composition on electronic properties of methylammonium lead iodide perovskite

AU - Geng, Wei

AU - Tong, Chuan Jia

AU - Tang, Zhen Kun

AU - Yam, Chi Yung

AU - Zhang, Yan Ning

AU - Lau, Woon Ming

AU - Liu, Li Min

PY - 2015/9/1

Y1 - 2015/9/1

N2 - Methylammonium lead iodide perovskite, CH3NH3PbI3, is one of the most promising photovoltaic materials for low-cost and clean source of energy. In this work, the first-principles calculations were carried out to investigate the different composition of CH3NH3PbI3 (001), including both methylammonium iodide terminated (MAI-T) and PbI2 terminated (PBI2-T) surfaces. The calculated surface energies show that the MAI-T is thermodynamical more stable than the PBI2-T one under the equilibrium growth condition. The electronic properties of the two types of surfaces are also different. The band gap of PBI2-T is obviously smaller than that of MAI-T due to the surface Pb states. Band gaps of MAI-T decrease with increasing thickness, while band gaps of PBI2-T are insensitive to the slab thickness. The calculated optical absorption coefficients suggest that both terminations are effective solar energy absorbers in the visible light spectrum.

AB - Methylammonium lead iodide perovskite, CH3NH3PbI3, is one of the most promising photovoltaic materials for low-cost and clean source of energy. In this work, the first-principles calculations were carried out to investigate the different composition of CH3NH3PbI3 (001), including both methylammonium iodide terminated (MAI-T) and PbI2 terminated (PBI2-T) surfaces. The calculated surface energies show that the MAI-T is thermodynamical more stable than the PBI2-T one under the equilibrium growth condition. The electronic properties of the two types of surfaces are also different. The band gap of PBI2-T is obviously smaller than that of MAI-T due to the surface Pb states. Band gaps of MAI-T decrease with increasing thickness, while band gaps of PBI2-T are insensitive to the slab thickness. The calculated optical absorption coefficients suggest that both terminations are effective solar energy absorbers in the visible light spectrum.

KW - CHNHPbI

KW - DFT

KW - Electronic property

KW - Surface

UR - https://www.scopus.com/pages/publications/84989912437

U2 - 10.1016/j.jmat.2015.07.005

DO - 10.1016/j.jmat.2015.07.005

M3 - 文章

AN - SCOPUS:84989912437

SN - 2352-8478

VL - 1

SP - 213

EP - 220

JO - Journal of Materiomics

JF - Journal of Materiomics

IS - 3

ER -

Effect of surface composition on electronic properties of methylammonium lead iodide perovskite

Abstract

UN SDGs

Keywords

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