Role of organic cation in modern lead-based perovskites

被引：10

作者：

Alwarappan, Ganesh ^{[1
]}

Alam, Md Raiyan ^{[1
]}

Hassan, Walid M. I. ^{[2
,3
]}

Shibl, Mohamed F. ^{[3
,4
]}

Alfalah, Sherin ^{[5
]}

Patil, Sunil ^{[6
]}

Nekovei, Reza ^{[1
]}

Verma, Amit ^{[1
]}

机构：

[1] Texas A&M Univ, Dept Elect Engn & Comp Sci, Kingsville, TX 78363 USA

[2] King Abdulaziz Univ, Chem Dept, Fac Sci, Jeddah, Saudi Arabia

[3] Cairo Univ, Chem Dept, Fac Sci, Giza, Egypt

[4] Qatar Univ, Dept Chem & Earth Sci, Coll Arts & Sci, Doha, Qatar

[5] Qatar Univ, Gas Proc Ctr, Doha, Qatar

[6] Inst Sci, Nagpur, Maharashtra, India

来源：

SOLAR ENERGY | 2019年 / 189卷

关键词：

Perovskite; TDDFT; Absorption spectrum; Frequency; CUBIC-PHASE; SOLAR-CELLS; STABILIZATION;

D O I：

10.1016/j.solener.2019.07.028

中图分类号：

TE [石油、天然气工业]; TK [能源与动力工程];

学科分类号：

0807 ; 0820 ;

摘要：

Hybrid organic-inorganic metal perovskites (ABX(3), A- organic cation, B-metal ion, X-halide ion) have shown significant potential as thin-film solar cells or Dye solar cells (DSC) materials. Using a time-dependent density functional theory (TDDFT) study, this work explores the role that the central organic cation plays in defining the optoelectronic and physical properties of metal perovskites. Cubic phases of CH3NH3PbI3, CH3NH3PbCl3, CH3NH3PbICl2, and CH3NH3PbI2Cl perovskite structures are investigated using TDDFT with Gaussian 16. Electronic and optical properties, including transition energy, band gap, IR and absorption spectra and vibrational frequencies are examined. It is observed that the organic cation reduces the unit cell volume of the outer metal halide structure from approximately 9-20% for different perovskite materials. The peak optical absorption also correspondingly decreases by a significant margin, ranging from about 40-60%.

引用

页码：86 / 93

页数：8

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