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.

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.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

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 van der Waals trilayers and superlattices: modification of electronic structures of MoS2 by intercalation

Nanoscale ◽  
2014 ◽  
Vol 6 (9) ◽  
pp. 4566-4571 ◽  
Author(s):  
Ning Lu ◽  
Hongyan Guo ◽  
Lu Wang ◽  
Xiaojun Wu ◽  
Xiao Cheng Zeng
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Study

We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a two-dimensional (2D) monolayer (ML = BN, MoSe2, WS2, or WSe2) between a MoS2 bilayer to form various MoS2/ML/MoS2 sandwich trilayers.

Investigation of magnetic and electronic properties of transition metal doped Sc2CT2(T = O, OH or F) using a first principles study

2016 ◽  
Vol 18 (18) ◽  
pp. 12914-12919 ◽  
Author(s):  
Jianhui Yang ◽  
Xuepiao Luo ◽  
Shaozheng Zhang ◽  
Liang Chen
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
Spin Electronics ◽  
First Principles Study ◽  
Two Dimensional Materials ◽  
Metal Doped ◽  
Mn Doped

Cr- and Mn-doped Sc2CT2(T = OH, O, or F) systems are magnetic, which are promising two-dimensional materials in spin electronics applications.

First-principles study of ground-state properties of U2Mo

2014 ◽  
Vol 16 (48) ◽  
pp. 26974-26982 ◽  
Author(s):  
Xin Wang ◽  
Xiyue Cheng ◽  
Yuting Zhang ◽  
Ronghan Li ◽  
Weiwei Xing ◽  
...  
Keyword(s):  
Intermetallic Compound ◽  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Ground State Properties

By means of first-principles calculations, we have systematically investigated the structural, elastic, vibrational, thermal and electronic properties of the ground-state phase for the intermetallic compound U2Mo.

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