Identification of the structural, electronic properties, and ionic diffusion kinetics of Na3Cr2(PO4)3 by first-principles calculations

2021 ◽  
Vol 379 ◽  
pp. 138157
Author(s):  
Muhammad Mamoor ◽  
Ruqian Lian ◽  
Dashuai Wang ◽  
Yaying Dou ◽  
Yizhan Wang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Ionic Diffusion ◽  
First Principles Calculations ◽  
Diffusion Kinetics ◽  
Kinetics Of

The mechanical and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds: First-principles calculations

2021 ◽  
Vol 606 ◽  
pp. 412825
Author(s):  
Wei-Hong Liu ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
Qi-Jun Liu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations

First-principles calculations of structural, magnetic phase stability and electronic properties of RVO4 compounds

2013 ◽  
Vol 68 ◽  
pp. 361-366 ◽  
Author(s):  
M. Moussa ◽  
M. Djermouni ◽  
S. Kacimi ◽  
M. Azzouz ◽  
A. Dahani ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Phase Stability ◽  
First Principles ◽  
Magnetic Phase ◽  
First Principles Calculations

Strain-induced semimetal-to-semiconductor transition and indirect-to-direct band gap transition in monolayer 1T-TiS2

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 83876-83879 ◽  
Author(s):  
Chengyong Xu ◽  
Paul A. Brown ◽  
Kevin L. Shuford
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Plane Strain ◽  
Material Properties ◽  
First Principles ◽  
Tensile Strain ◽  
First Principles Calculations ◽  
Direct Band Gap ◽  
Direct Band ◽  
Uniform Plane

We have investigated the effect of uniform plane strain on the electronic properties of monolayer 1T-TiS2using first-principles calculations. With the appropriate tensile strain, the material properties can be transformed from a semimetal to a direct band gap semiconductor.

First-principles calculations of Co 7 W 6 doped with Re: Site occupancy and electronic properties

2017 ◽  
Vol 13 ◽  
pp. 36-40 ◽  
Author(s):  
Pan Li ◽  
Jianxin Zhang ◽  
Youjian Zhang ◽  
Wenyang Zhang ◽  
Huixin Jin
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Site Occupancy ◽  
First Principles Calculations

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 First-principles calculations of mechanical and electronic properties of silicene under strain

AIP Advances ◽  
2012 ◽  
Vol 2 (2) ◽  
pp. 022159 ◽  
Author(s):  
Rui Qin ◽  
Chun-Hai Wang ◽  
Wenjun Zhu ◽  
Yalin Zhang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations
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