Tunable Valley Polarization in Janus WSSe by Magnetic Proximity Coupling to CrI3 Layer

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02577e ◽

2021 ◽

Author(s):

Xichao She ◽

Ruili Zhang ◽

Jinzhu Zhao ◽

Dong-Xiang Qi ◽

Ying Zou ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Valley Polarization ◽

Proximity Coupling

We investigate the electronic properties and valley physics of Janus monolayer WSSe on the substrate CrI3 layer based on first-principles calculations. It is shown that the K and K’ valley...

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

Physica B Condensed Matter ◽

10.1016/j.physb.2021.412825 ◽

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

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

Electrochimica Acta ◽

10.1016/j.electacta.2021.138157 ◽

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

Electronic properties of group-IV monochalcogenide nanoribbons: Studied from first-principles calculations

Physics Letters A ◽

10.1016/j.physleta.2017.09.048 ◽

2017 ◽

Vol 381 (44) ◽

pp. 3747-3753 ◽

Cited By ~ 4

Author(s):

Rui Li ◽

Hong Cao ◽

Jinming Dong

Keyword(s):

Electronic Properties ◽

First Principles ◽

Group Iv ◽

First Principles Calculations

Influence of vacancy on the elastic properties, ductility and electronic properties of hexagonal C40 MoSi2 from first-principles calculations

Vacuum ◽

10.1016/j.vacuum.2020.109438 ◽

2020 ◽

Vol 179 ◽

pp. 109438 ◽

Cited By ~ 8

Author(s):

Yong Pan ◽

Jie Wang ◽

Dajun Wang ◽

Hong Deng

Keyword(s):

Electronic Properties ◽

Elastic Properties ◽

First Principles ◽

First Principles Calculations

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

Computational Materials Science ◽

10.1016/j.commatsci.2012.10.005 ◽

2013 ◽

Vol 68 ◽

pp. 361-366 ◽

Cited By ~ 9

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

Structural and Electronic Properties of (Al2O3)n Clusters with n = 1–10 from First Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp2050614 ◽

2011 ◽

Vol 115 (37) ◽

pp. 18111-18121 ◽

Cited By ~ 39

Author(s):

Amol B. Rahane ◽

Mrinalini D. Deshpande ◽

Vijay Kumar

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Structural And Electronic Properties

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

RSC Advances ◽

10.1039/c5ra16877e ◽

2015 ◽

Vol 5 (102) ◽

pp. 83876-83879 ◽

Cited By ~ 23

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 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

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

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.