Substrate effects on the monovacancies of silicene: studied from first principle methods

2015 ◽  
Vol 17 (35) ◽  
pp. 22969-22976 ◽  
Author(s):  
Rui Li ◽  
Yang Han ◽  
Jinming Dong
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principle ◽  
Geometrical Structures ◽  
Substrate Effects ◽  
First Principles Method

The geometrical structures and electronic properties of defective silicene with monovacancies (MVs), placed on two different substrates, a h-BN sheet and an Ag(111) surface, have been investigated using the first-principles method.

scholarly journals High-pressure formation of antimony nitrides: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 2448-2452
Author(s):  
Lili Lian ◽  
Yan Liu ◽  
Da Li ◽  
Shuli Wei
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Study ◽  
Bonding Properties ◽  
First Principles Method

The structural phase transition, electronic properties, and bonding properties of antimony nitrides have been studied by using a first principles method.

Carbon phosphide nanosheets and nanoribbons: insights on modulating their electronic properties by first principles calculations

2020 ◽  
Vol 22 (39) ◽  
pp. 22520-22528
Author(s):  
Tong Chen ◽  
Huili Li ◽  
Yuyuan Zhu ◽  
Desheng Liu ◽  
Guanghui Zhou ◽  
...  
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Axial Strain ◽  
Band Gaps ◽  
First Principle ◽  
First Principles Calculations ◽  
Tunable Band Gap

We investigate the tunable band-gap semiconductor characteristics and electronic transport behaviors of 2D and quasi-1D CP derivatives by using first-principle methods. With bi-axial strain, the band gaps display an incremental trend from compression to stretching.

First-principles method for calculating electronic properties of layered structures

1989 ◽  
Vol 40 (6) ◽  
pp. 3638-3642 ◽  
Author(s):  
J. P. Rogers III ◽  
J. S. Nelson ◽  
P. H. Cutler ◽  
T. E. Feuchtwang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Layered Structures ◽  
First Principles Method

scholarly journals First Principle Study on Mg2X (X = Si, Ge, Sn) Intermetallics by Bi Micro-Alloying

Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 142
Author(s):  
Guoning Bai ◽  
Jinzhong Tian ◽  
Qingwei Guo ◽  
Zhiqiang Li ◽  
Yuhong Zhao
Keyword(s):  
Electronic Properties ◽  
Shear Deformation ◽  
Intermetallic Compounds ◽  
Elastic Properties ◽  
First Principles ◽  
Deformation Resistance ◽  
First Principle ◽  
Alloying Element ◽  
Laminar Composites ◽  
Reinforcement Material

Being a positive candidate reinforcement material for laminar composites, the Mg2X (X = Si, Ge, Sn) based intermetallics have attracted much attention. The elastic properties, anisotropy, and electronic properties of intermetallic compounds with Bi-doped Mg2X (X = Si, Ge, Sn) are calculated by the first principles method. Results show that the lattice parameters of Mg2X are smaller than those of Bi-doped Mg2X. The element Bi preferentially occupies the position of the X (X = Si, Ge, Sn) atom than other positions. Mg2X (X = Si, Ge, Sn), Mg63X32Bi, Mg64X31Bi, Mg64Ge32Bi, and Mg64Sn32Bi are mechanically stable, while Mg64Si32Bi indicates that it cannot exist stably. The doping of alloying element Bi reduces the shear deformation resistance of the Mg2X (X = Si, Ge, Sn) alloy. The pure and Bi-doped Mg2X (X = Si, Ge, Sn) exhibits elastic and anisotropic characteristics. The contribution of the Bi orbitals of Mg63X32Bi, Mg64X31Bi, and Mg63X32Bi are different, resulting in different hybridization effects in three types of Bi-doped Mg2X.

scholarly journals Mechanical and Electronic Properties of DNTF Crystals under Different Pressure

Crystals ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 1180
Author(s):  
Hai Nan ◽  
Xianzhen Jia ◽  
Xuanjun Wang ◽  
Heping Liu ◽  
Fan Jiang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
Electronic Properties ◽  
Elastic Properties ◽  
First Principles ◽  
Great Influence ◽  
Shear Resistance ◽  
Variation Trend ◽  
Lattice Constants ◽  
First Principles Method

In the present study, the effects of pressure on the structure, elastic properties and electronic structure of DNTF compounds are studied using the first principles method. It is found that pressure has a great influence on lattice constants. When the pressure reaches 80 GPa, the structure of DNTF changes suddenly. The variation trend of C11, C22 and C33 values is consistent with that of pressure. In addition, pressure can improve the compressibility and shear resistance of the DNTF compound. The pressure can reduce the bandgap and further increases the charge density, causing DNTF to decompose and explode.

scholarly journals A study on hydrogen storage performance of Ti decorated vacancies graphene structure on the first principle

RSC Advances ◽  
2021 ◽  
Vol 11 (23) ◽  
pp. 13912-13918
Author(s):  
Hong Cui ◽  
Ying Zhang ◽  
Weizhi Tian ◽  
Yazhou Wang ◽  
Tong Liu ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Electronic Properties ◽  
Structural Properties ◽  
Adsorption Energy ◽  
First Principles ◽  
Formation Energy ◽  
First Principle ◽  
Storage Performance ◽  
Hydrogen Storage Performance

The structural properties, formation energy, adsorption energy, and electronic properties of vacancy graphene are studied by first-principles analysis.

Structural and Electronic Properties of B-Doped ZnO Monolayer

2020 ◽  
Vol 996 ◽  
pp. 15-19
Author(s):  
Xin Tong ◽  
Jun Qing Wen ◽  
Peng Hui Tian ◽  
Yu Tian Lei
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Structural Distortion ◽  
Nonmagnetic Metal ◽  
Structural And Electronic Properties ◽  
Doped Zno ◽  
First Principles Method

The geometrical and electronic properties of B-doped ZnO monolayer with the concentrations of 12.5% and 25% have been calculated using the first-principles method. B-doped ZnO monolayer leads to the structural distortion around the doped atoms compared with the pure ZnO sheet. The B-B pair or two B-B pairs doped ZnO monolayer present nonmagnetic metal.

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