Atomic adsorption on monolayer Cu2Se: a first-principles study

2021 ◽  
Author(s):  
Yizhou You ◽  
Huimin Hu ◽  
Jin-Ho Choi
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
2D Material ◽  
Fundamental Properties ◽  
First Principles Study ◽  
Atomic Adsorption ◽  
Adsorption Behaviors

Monolayer Cu2Se is a novel two-dimensional (2D) material, but its fundamental properties are not adequately examined. Hence, in this work, we investigate the adsorption behaviors of various elements on monolayer...

First-principles study of thermal properties of borophene

2016 ◽  
Vol 18 (22) ◽  
pp. 14927-14932 ◽  
Author(s):  
Hongyi Sun ◽  
Qingfang Li ◽  
X. G. Wan
Keyword(s):  
Thermal Properties ◽  
First Principles ◽  
Ultrahigh Vacuum ◽  
Single Element ◽  
Two Dimensional ◽  
Silver Surface ◽  
2D Material ◽  
First Principles Study

Very recently, a new single-element two-dimensional (2D) material borophene was successfully grown on a silver surface under pristine ultrahigh vacuum conditions which attracts tremendous interest.

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

Adsorption behaviors and crystal structure of AlN films on TiN (001) surfaces by first-principles study

2021 ◽  
pp. 106804
Author(s):  
Zhuoliang Zou ◽  
Zukang Mo ◽  
Huan He ◽  
Xiaoming Shen ◽  
Yuechun Fu
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
First Principles Study ◽  
Adsorption Behaviors

Small Polarons in Two-Dimensional Pnictogens: A First-Principles Study

2021 ◽  
pp. 4674-4680
Author(s):  
Vasilii Vasilchenko ◽  
Sergey Levchenko ◽  
Vasili Perebeinos ◽  
Andriy Zhugayevych
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Study ◽  
Small Polarons

scholarly journals First-Principles Prediction of Two-Dimensional B3C2P3 and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy Applications

2021 ◽  
pp. 3436-3442
Author(s):  
Andrey A. Kistanov ◽  
Stepan A. Shcherbinin ◽  
Svetlana V. Ustiuzhanina ◽  
Marko Huttula ◽  
Wei Cao ◽  
...  
Keyword(s):  
Renewable Energy ◽  
Structural Stability ◽  
First Principles ◽  
Two Dimensional ◽  
Energy Applications ◽  
Fundamental Properties

scholarly journals Switchable two-dimensional electrides: A first-principles study

2021 ◽  
Vol 103 (12) ◽  
Author(s):  
Xuhui Yang ◽  
Kevin Parrish ◽  
Yan-Ling Li ◽  
Baisheng Sa ◽  
Hongbing Zhan ◽  
...  
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Study
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