scholarly journals Effects of electric field and strain engineering on the electronic properties, band alignment and enhanced optical properties of ZnO/Janus ZrSSe heterostructures

RSC Advances ◽  
2020 ◽  
Vol 10 (17) ◽  
pp. 9824-9832
Author(s):  
Dat D. Vo ◽  
Tuan V. Vu ◽  
Thi H. Tham Nguyen ◽  
Nguyen N. Hieu ◽  
Huynh V. Phuc ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electric Field ◽  
Electronic Properties ◽  
First Principles ◽  
Strain Engineering ◽  
Band Alignment ◽  
First Principles Calculations ◽  
Stacking Patterns

Here, in this work, we investigate the structural, electronic and optical features of ZnO/ZrSSe vdWHs for different stacking patterns of ZnO/SeZrS and ZnO/SZrSe by employing first-principles calculations.

Strain engineering and electric field tunable of the electronic properties of two-dimensional ZnGeN2 monolayer

2021 ◽  
Author(s):  
Thi Nga Do ◽  
Son-Tung Nguyen ◽  
Khang Pham
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
First Principles ◽  
Strain Engineering ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Structural And Electronic Properties

In this work, by means of the first-principles calculations, we investigate the structural and electronic properties of a two-dimensional ZnGeN2 monolayer as well as the effects of strains and electric...

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.

Tunable electronic properties of GaS-SnS2 heterostructure by strain and electric field

2021 ◽  
Author(s):  
Dahua Ren ◽  
Qiang Li ◽  
Kai Qian ◽  
Xingyi Tan
Keyword(s):  
Optical Properties ◽  
Electric Field ◽  
Visible Light ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Alignment ◽  
Promising Candidate ◽  
Functional Theory ◽  
External Strain

Abstract Vertically stacked heterostructures have received extensive attention because of their tunable electronic structures and outstanding optical properties. In this work, we have studied the structural, electronic and optical properties of vertically stacked GaS-SnS2 heterostructure under the frame of density functional theory. We find that the stacked GaS-SnS2 heterostructure is a semiconductor with suitable indirect band gaps of 1.82 eV, exhibiting a type-II band alignment for easily separating the photo-generated carriers. The electronic properties of GaS-SnS2 heterostructure can be effectively tuned by external strain and electric field. The optical absorption of GaS-SnS2 heterostructure is more enhanced by comparison with the GaS monolayer and SnS2 monolayer in the visible light. Our results suggest that GaS-SnS2 heterostructure is a promising candidate for the photocatalyst and photoelectronic devices in visible light.

scholarly journals Equibiaxial Strained Oxygen Adsorption on Pristine Graphene, Nitrogen/Boron Doped Graphene, and Defected Graphene

Materials ◽  
2020 ◽  
Vol 13 (21) ◽  
pp. 4945
Author(s):  
Li-Hua Qu ◽  
Xiao-Long Fu ◽  
Chong-Gui Zhong ◽  
Peng-Xia Zhou ◽  
Jian-Min Zhang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Compressive Strain ◽  
Oxygen Adsorption ◽  
Strain Engineering ◽  
Pristine Graphene ◽  
First Principles Calculations ◽  
Boron Doped ◽  
Calculation Results ◽  
Doped Graphene

We report first-principles calculations on the structural, mechanical, and electronic properties of O2 molecule adsorption on different graphenes (including pristine graphene (G–O2), N(nitrogen)/B(boron)-doped graphene (G–N/B–O2), and defective graphene (G–D–O2)) under equibiaxial strain. Our calculation results reveal that G–D–O2 possesses the highest binding energy, indicating that it owns the highest stability. Moreover, the stabilities of the four structures are enhanced enormously by the compressive strain larger than 2%. In addition, the band gaps of G–O2 and G–D–O2 exhibit direct and indirect transitions. Our work aims to control the graphene-based structure and electronic properties via strain engineering, which will provide implications for the application of new elastic semiconductor devices.

scholarly journals Electric field induced electronic properties modification of ZrS2/HfS2 van der Waals heterostructure

RSC Advances ◽  
2017 ◽  
Vol 7 (24) ◽  
pp. 14625-14630 ◽  
Author(s):  
Jimin Shang ◽  
Shuai Zhang ◽  
Xuerui Cheng ◽  
Zhongming Wei ◽  
Jingbo Li
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
External Electric Field ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructure

By using first-principles calculations, we investigate the electronic properties of a ZrS2/HfS2 heterostructure modulated by an external electric field.

Electric field induced insulator to metal transition in a buckled GaAs monolayer

RSC Advances ◽  
2016 ◽  
Vol 6 (58) ◽  
pp. 52920-52924 ◽  
Author(s):  
Bhagwati Prasad Bahuguna ◽  
L. K. Saini ◽  
Brajesh Tiwari ◽  
R. O. Sharma
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
External Electric Field ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

We investigate the electronic properties of two-dimensional buckled honeycomb GaAs in the presence of an external electric field using first principles calculations.

scholarly journals Anisotropic optical properties induced by uniaxial strain of monolayer C3N: a first-principles study

RSC Advances ◽  
2019 ◽  
Vol 9 (23) ◽  
pp. 13133-13144 ◽  
Author(s):  
Qing-Yuan Chen ◽  
Ming-yang Liu ◽  
Chao Cao ◽  
Yao He
Keyword(s):  
Optical Properties ◽  
Electronic Properties ◽  
Structural Properties ◽  
First Principles ◽  
Uniaxial Strain ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Different Strains

The optical properties, structural properties and electronic properties of a new two-dimensional (2D) monolayer C3N under different strains are studied in this paper by using first-principles calculations.

An AlAs/germanene heterostructure with tunable electronic and optical properties via external electric field and strain

2016 ◽  
Vol 4 (35) ◽  
pp. 8171-8178 ◽  
Author(s):  
Chunjian Tan ◽  
Qun Yang ◽  
Ruishen Meng ◽  
Qiuhua Liang ◽  
Junke Jiang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electric Field ◽  
External Electric Field ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
The Stability

By means of comprehensive first-principles calculations, we investigate the stability, electronic and optical properties of an AlAs/germanene heterostructure.

scholarly journals Tuning Electronic Properties of the SiC-GeC Bilayer by External Electric Field: A First-Principles Study

Micromachines ◽  
2019 ◽  
Vol 10 (5) ◽  
pp. 309
Author(s):  
Min Luo ◽  
Bin Yu ◽  
Yu-e Xu
Keyword(s):  
Band Structure ◽  
Electric Field ◽  
Fermi Level ◽  
Electronic Properties ◽  
External Electric Field ◽  
Valence Band ◽  
Conduction Band ◽  
First Principles ◽  
First Principles Calculations ◽  
Direct Bandgap

First-principles calculations were used to investigate the electronic properties of the SiC/GeC nanosheet (the thickness was about 8 Å). With no electric field (E-field), the SiC/GeC nanosheet was shown to have a direct bandgap of 1.90 eV. In the band structure, the valence band of the SiC/GeC nanosheet was mainly made up of C-p, while the conduction band was mainly made up of C-p, Si-p, and Ge-p, respectively. Application of the E-field to the SiC/GeC nanosheet was found to facilitate modulation of the bandgap, regularly reducing it to zero, which was linked to the direction and strength of the E-field. The major bandgap modulation was attributed to the migration of C-p, Si-p, and Ge-p orbitals around the Fermi level. Our conclusions might give some theoretical guidance for the development and application of the SiC/GeC nanosheet.

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