scholarly journals First-Principles Predictions of Out-of-Plane Group IV and V Dimers as High-Symmetry, High-Spin Defects in Hexagonal Boron Nitride

2021 ◽  
Author(s):  
Jooyong Bhang ◽  
He Ma ◽  
Donggyu Yim ◽  
Giulia Galli ◽  
Hosung Seo
Keyword(s):  
Boron Nitride ◽  
High Spin ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Group Iv ◽  
High Symmetry ◽  
Out Of Plane ◽  
Plane Group

scholarly journals First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride

2021 ◽  
Vol 125 (6) ◽  
pp. 1325-1335 ◽  
Author(s):  
Cesar Jara ◽  
Tomáš Rauch ◽  
Silvana Botti ◽  
Miguel A. L. Marques ◽  
Ariel Norambuena ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Single Photon ◽  
Hexagonal Boron Nitride ◽  
Carbon Clusters ◽  
Single Photon Emitters

First-principles study of plutonium adsorption on perfect and defective graphene and hexagonal boron nitride

2018 ◽  
Vol 5 (5) ◽  
pp. 055041 ◽  
Author(s):  
Shujing Li ◽  
Mei Zhou ◽  
Menglei Li ◽  
Xiaohui Wang ◽  
Fawei Zheng ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
First Principles Study ◽  
Defective Graphene

First-principles study on the heterostructure of twisted graphene/hexagonal boron nitride/graphene sandwich structure

2021 ◽  
Author(s):  
Yiheng Chen ◽  
Wen-Ti Guo ◽  
Zi-si Chen ◽  
Suyun Wang ◽  
Jian-Min Zhang
Keyword(s):  
Phase Transition ◽  
Boron Nitride ◽  
Charge Density ◽  
First Principles ◽  
Sandwich Structure ◽  
Hexagonal Boron Nitride ◽  
Mulliken Population ◽  
Metal Insulator ◽  
Insulator Phase Transition ◽  
Twisted Graphene

Abstract In recent years, the discovery of "magic angle" graphene has given new inspiration to the formation of heterojunctions. Similarly, the use of hexagonal boron nitride, known as white graphene, as a substrate for graphene devices has more aroused great interest in the graphene/hexagonal boron nitride (G/hBN) heterostructure system. Based on the first principles method of density functional theory, the band structure, density of states, Mulliken population, and differential charge density of a tightly packed model of twisted graphene/hexagonal boron nitride/graphene (G/hBN/G) sandwich structure have been studied. Through the establishment of heterostructure models TBG inserting hBN with different twisted angles, it was found that the band gap, Mulliken population, and charge density, exhibited specific evolution regulars with the rotation angle of the upper graphene, showing novel electronic properties and realizing metal-insulator phase transition. We find that the particular value of the twist angle at which the metal-insulator phase transition occurs and propose a rotational regulation mechanism with angular periodicity. Our results have guiding significance for the practical application of heterojunction electronic devices.

First-principles calculations of monolayer hexagonal boron nitride: Possibility of superconductivity

2020 ◽  
Vol 101 (13) ◽  
Author(s):  
Xiao-Tian Jin ◽  
Xun-Wang Yan ◽  
Miao Gao
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
First Principles Calculations

Moiré superstructures of silicene on hexagonal boron nitride: A first-principles study

2013 ◽  
Vol 377 (38) ◽  
pp. 2628-2632 ◽  
Author(s):  
Linyang Li ◽  
Xiaopeng Wang ◽  
Xiaoyang Zhao ◽  
Mingwen Zhao
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
First Principles Study
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