Stabilizing Orthorhombic CsSnI3 Perovskites with Optimized Electronic Properties by Surface Ligands with Inter-Molecular Hydrogen Bond

2021 ◽  
Author(s):  
Yapeng Zheng ◽  
Zhi Fang ◽  
M Shang ◽  
Qian Sun ◽  
Jinju Zheng ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Solar Cells ◽  
Electronic Properties ◽  
First Principles ◽  
Molecular Hydrogen ◽  
First Principles Calculation ◽  
Surface Ligands ◽  
Molecular Hydrogen Bond ◽  
Halide Perovskites

Currently, the exploration of green tin halide perovskites solar cells (PSCs) based on orthorhombic (γ-) CsSnI3 is fundamentally hindered by its intrinsically bad stability. Herein, based on first-principles calculation, three...

First-principles study on the electronic and optical properties of the orthorhombic CsPbBr3 and CsPbI3 with Cmcm space group

2021 ◽  
Author(s):  
Xianhao Zhao ◽  
Tianyu Tang ◽  
Quan Xie ◽  
like gao ◽  
Limin Lu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Energy Conversion ◽  
Conversion Efficiency ◽  
First Principles ◽  
Energy Conversion Efficiency ◽  
Space Group ◽  
Absorbing Materials ◽  
Halide Perovskites ◽  
Lead Halide

The cesium lead halide perovskites are regarded as effective candidates for light-absorbing materials in solar cells, which have shown excellent performances in experiments such as promising energy conversion efficiency. In...

A First-Principles Calculation of Electronic Properties of LiNH2 and NaNH2

2018 ◽  
Vol 59 (6) ◽  
pp. 1251-1257
Author(s):  
E. B. Kaizer ◽  
N. G. Kravchenko ◽  
A. S. Poplavnoi
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculation

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.

scholarly journals Structural and Electronic Properties of Orthorhombic Phase Bi2Se3 Based On First-Principles Study

2019 ◽  
Vol 16 (2) ◽  
pp. 77 ◽  
Author(s):  
Muhammad Zamir Mohyedin ◽  
Afiq Radzwan ◽  
Mohammad Fariz Mohamad Taib ◽  
Rosnah Zakaria ◽  
Nor Kartini Jaafar ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Computer Code ◽  
First Principles Calculation ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Percentage Difference ◽  
Structural And Electronic Properties

Bi2Se3 is one of the promising materials in thermoelectric devices and very useful out of environmental concern due to its efficiency to perform at room temperature. Based on the first-principles calculation of density functional theory (DFT) by using CASTEP computer code, structural and electronic properties of Bi2Se3 were investigated. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalized gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. It was found that the results are consistent with previous works of theoretical study with small percentage difference. LDA exchange-correlation functional method is more accurate and have a better agreement than GGA-PBE to describe the structural properties of Bi2Se3 which consist of lattice parameters. LDA functional also shown more accurate electronic structure of Bi2Se3 that consist of band structure and density of states (DOS) which consistent with most previous theoretical works with small percentage difference. This study proves the reliability of CASTEP computer code and show LDA exchange-correlation functional is more accurate in describing the nature of Bi2Se3 compared to the other functionals.

Effect of Inter-molecular Hydrogen bond on ESIHT In 2, 2’-Dihydroxychalcone.

2021 ◽  
Vol 0 (0) ◽  
pp. 0-0
Author(s):  
YELECHAKANAHALLY RAMU ◽  
JAGADEESHA KANDIGOWDA ◽  
TAVAREKERE SHIVALINGASWAMY ◽  
A RAGHU ◽  
MARIYAPPA RAMEGOWDA
Keyword(s):  
Hydrogen Bond ◽  
Molecular Hydrogen ◽  
Molecular Hydrogen Bond
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