Investigations of the stability and electronic properties of two-dimensional Ga2O3 nanosheet in air from first-principles calculations

2021 ◽  
Vol 537 ◽  
pp. 147883
Author(s):  
Linpeng Dong ◽  
Shun Zhou ◽  
Bin Xin ◽  
Chen Yang ◽  
Jin Zhang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
The Stability

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 Carrier-mediated ferromagnetism in two-dimensional PtS2

RSC Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 952-957 ◽  
Author(s):  
Konstantina Iordanidou ◽  
Michel Houssa ◽  
Clas Persson
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hole Doping ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Impact

Using first principles calculations based on density functional theory the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2 is studied.

First-principles calculations of the electronic properties of two-dimensional pentagonal structure XS2 (X=Ni, Pd, Pt)

Vacuum ◽  
2020 ◽  
Vol 174 ◽  
pp. 109176 ◽  
Author(s):  
Hongye Yang ◽  
Yinan Li ◽  
Zechen Yang ◽  
Xiaoqin Shi ◽  
Ziwei Lin ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

scholarly journals A first principles study of the interaction between two-dimensional black phosphorus and Al2O3dielectric

RSC Advances ◽  
2017 ◽  
Vol 7 (23) ◽  
pp. 13777-13783 ◽  
Author(s):  
Jie Sun ◽  
Na Lin ◽  
Cheng Tang ◽  
Hao Ren ◽  
Xian Zhao
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Black Phosphorus ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
First Principles Study

First principles calculations have been performed to study the structural, energetic, and electronic properties of BP on Al-terminated and hydroxylated Al2O3(0001) surfaces.

Novel Janus diamane C4FCl: a stable and moderate bandgap semiconductor with huge excitonic effect

2021 ◽  
Author(s):  
Huabing Shu
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Optoelectronic Properties ◽  
The Novel ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
The Stability ◽  
Excitonic Effect

Semiconducting two-dimensional Janus materials have drawn increasing attention for the novel optoelectronic properties. Here, employing first-principles calculations, we systematically explore the stability, electronic and optical properties of Janus diamane C4FCl....

High mobility and enhanced photoelectric performance in two-dimensional ternary compounds NaCuX (X=S, Se, and Te)

2020 ◽  
Author(s):  
Heming Li ◽  
Xinxin Jiang ◽  
Xuhui Xu ◽  
Ge Xu ◽  
Dongmei Li ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
2D Materials ◽  
High Mobility ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Ternary Compounds ◽  
Photoelectric Performance ◽  
Thin Structure

Two-dimensional (2D) materials have attracted great interests in the field of optoelectronics in recent years due to their atomically thin structure and various electronic properties. Based on the first-principles calculations...

scholarly journals Coverage-dependent magnetic and electronic properties of graphene with Co adatoms

2021 ◽  
pp. 2150165
Author(s):  
Min Gao ◽  
Jun Hu
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Dirac Point ◽  
2D Materials ◽  
Anomalous Hall Effect ◽  
Spin Moment ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Spin Polarized ◽  
Topological States

Decorating two-dimensional (2D) materials with transition-metal adatoms is an effective way to bring about new physical properties that are intriguing for applications in electronics and spintronics devices. Here, we systematically studied the coverage-dependent magnetic and electronic properties of graphene decorated by Co adatoms, based on first-principles calculations. We found that if the Co coverage is larger than 1/3[Formula: see text]ML, the Co atoms will aggregate to form a Co monolayer and then a van der Waals bilayer system between the Co monolayer and graphene forms. When the Co coverage is [Formula: see text][Formula: see text]ML, the Co adatom is spin-polarized with spin moment varying from 1.1 to 1.4[Formula: see text][Formula: see text]. The [Formula: see text] and [Formula: see text] orbitals of Co hybridize significantly with the [Formula: see text] bands of graphene, which generates a series of new bands in the energy range from [Formula: see text][Formula: see text]eV to 1[Formula: see text]eV with respect to the Dirac point of graphene. In most cases, the new bands near the Fermi level lead to topological states characterized by the quantum anomalous Hall effect.

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