Effect of coexistence of vacancy and strain on the electronic properties of NH3 adsorption on the Hf2CO2 MXene from first-principles calculations

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.

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First Principles calculations on the electronic properties of the III-VII semiconductors, radiation detectors, TlBr and TlCl

Journal of Computational Methods in Sciences and Engineering ◽

10.3233/jcm-2011-0390 ◽

2011 ◽

Vol 11 (5-6) ◽

pp. 313-321

Author(s):

M. Benkraouda ◽

F. Hamed ◽

N. Amrane

Keyword(s):

Electronic Properties ◽

First Principles ◽

Radiation Detectors ◽

First Principles Calculations

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

Computational Condensed Matter ◽

10.1016/j.cocom.2017.08.007 ◽

2017 ◽

Vol 13 ◽

pp. 36-40 ◽

Cited By ~ 2

Author(s):

Pan Li ◽

Jianxin Zhang ◽

Youjian Zhang ◽

Wenyang Zhang ◽

Huixin Jin

Keyword(s):

Electronic Properties ◽

First Principles ◽

Site Occupancy ◽

First Principles Calculations

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

Nanomaterials ◽

10.3390/nano8110876 ◽

2018 ◽

Vol 8 (11) ◽

pp. 876 ◽

Cited By ~ 1

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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