First-Principles Calculations for the Interfaces of Perovskite Solar Cells

2021 ◽  
pp. 95-158
Author(s):  
Jun-Peng An ◽  
Ying Tian ◽  
Hong-Tao Xue ◽  
Jun-Chen Li ◽  
Jun-Qiang Ren ◽  
...  
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Calculations

Halide perovskite materials for solar cells: a theoretical review

2015 ◽  
Vol 3 (17) ◽  
pp. 8926-8942 ◽  
Author(s):  
Wan-Jian Yin ◽  
Ji-Hui Yang ◽  
Joongoo Kang ◽  
Yanfa Yan ◽  
Su-Huai Wei
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Calculations ◽  
Perovskite Materials ◽  
Halide Perovskite

First-principles calculations help to understand the fundamental mechanisms of the emerging perovskite solar cells and guide further developments.

Theoretical investigations on crystal crosslinking in perovskite solar cells

2018 ◽  
Vol 6 (2) ◽  
pp. 234-241 ◽  
Author(s):  
Lei Zhang ◽  
Lei Xu ◽  
Fengxi Yu ◽  
Jingfa Li
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Calculations ◽  
Theoretical Investigations ◽  
Perovskite Crystal ◽  
Halide Perovskite ◽  
Crosslinking Agents

The mechanisms of halide perovskite crystal crosslinking via molecular crosslinking agents are proposed using first principles calculations.

scholarly journals Ethylammonium as an alternative cation for efficient perovskite solar cells from first-principles calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (13) ◽  
pp. 7356-7361 ◽  
Author(s):  
Diwen Liu ◽  
Qiaohong Li ◽  
Kechen Wu
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Calculations ◽  
New Class ◽  
Photovoltaic Materials ◽  
Mixed Cation ◽  
Halide Perovskites ◽  
Lead Halide

Mixed-cation lead halide perovskites have emerged as a new class of promising photovoltaic materials for perovskite solar cells.

First-Principles Calculations of Graphene-Coated CH3NH3PbI3 toward Stable Perovskite Solar Cells in Humid Environments

2020 ◽  
Vol 3 (8) ◽  
pp. 7704-7712
Author(s):  
Jisong Hu ◽  
Xinguo Ma ◽  
Wangyang Duan ◽  
Zhifeng Liu ◽  
Ting Liu ◽  
...  
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Calculations

Exploring the electrochemical properties of hole transporting materials from first-principles calculations: an efficient strategy to improve the performance of perovskite solar cells

2019 ◽  
Vol 21 (3) ◽  
pp. 1235-1241 ◽  
Author(s):  
Jidong Deng ◽  
Weixia Hu ◽  
Wei Shen ◽  
Ming Li ◽  
Rongxing He
Keyword(s):  
Solar Cells ◽  
Charge Transport ◽  
Electrochemical Properties ◽  
First Principles ◽  
Structural Modification ◽  
Perovskite Solar Cells ◽  
First Principles Calculations ◽  
Hole Transporting ◽  
The Relationship ◽  
Hole Transporting Materials

A series of organic hole transporting materials were explored to reveal the relationship between the charge-transport properties and structural modification.

scholarly journals First-Principles Study on the Stabilities, Electronic and Optical Properties of GexSn1-xSe Alloys

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 876 ◽  
Author(s):  
Qi Qian ◽  
Lei Peng ◽  
Yu Cui ◽  
Liping Sun ◽  
Jinyan Du ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Future Application ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
The Future

We systematically study, by using first-principles calculations, stabilities, electronic properties, and optical properties of GexSn1-xSe alloy made of SnSe and GeSe monolayers with different Ge concentrations x = 0.0, 0.25, 0.5, 0.75, and 1.0. Our results show that the critical solubility temperature of the alloy is around 580 K. With the increase of Ge concentration, band gap of the alloy increases nonlinearly and ranges from 0.92 to 1.13 eV at the PBE level and 1.39 to 1.59 eV at the HSE06 level. When the Ge concentration x is more than 0.5, the alloy changes into a direct bandgap semiconductor; the band gap ranges from 1.06 to 1.13 eV at the PBE level and 1.50 to 1.59 eV at the HSE06 level, which falls within the range of the optimum band gap for solar cells. Further optical calculations verify that, through alloying, the optical properties can be improved by subtle controlling the compositions. Since GexSn1-xSe alloys with different compositions have been successfully fabricated in experiments, we hope these insights will contribute to the future application in optoelectronics.

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