Dioxin sensing properties of graphene and hexagonal boron nitride based van der Waals solids: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (108) ◽  
pp. 107114-107126 ◽  
Author(s):  
M. Kamaraj ◽  
J. Vijaya Sundar ◽  
V. Subramanian
Keyword(s):  
Boron Nitride ◽  
Dft Calculations ◽  
Electronic Properties ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Sensing Properties ◽  
First Principles Study

The changes in the electronic properties of single and bilayers of graphene and hexagonal boron nitride two dimensional sheets have been investigated upon interaction with 2,3,7,8-tetrachlorodibenzo-p-dioxin by employing the DFT 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.

scholarly journals Enhancing the electronic and phonon transport properties of two-dimensional hexagonal boron nitride through oxygenation: A first principles study

2020 ◽  
Vol 533 ◽  
pp. 147513
Author(s):  
Basant Roondhe ◽  
Vaishali Sharma ◽  
Hardik L. Kagdada ◽  
Dheeraj K. Singh ◽  
Tanusri Saha Dasgupta ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Transport Properties ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Phonon Transport ◽  
Two Dimensional ◽  
First Principles Study

Sensing properties of pristine, Al-doped, and defected boron nitride nanosheet toward mercaptans: a first-principles study

RSC Advances ◽  
2015 ◽  
Vol 5 (114) ◽  
pp. 94201-94209 ◽  
Author(s):  
Hassan Heidari ◽  
Sadegh Afshari ◽  
Esmaeil Habibi
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Sensing Properties ◽  
First Principles Study ◽  
Boron Nitride Nanosheet

We report an Al-doped hexagonal boron nitride nanosheet as a new adsorbent for mercaptans.

Oxidation of a two-dimensional hexagonal boron nitride monolayer: a first-principles study

2012 ◽  
Vol 14 (16) ◽  
pp. 5545 ◽  
Author(s):  
Yu Zhao ◽  
Xiaojun Wu ◽  
Jinlong Yang ◽  
Xiao Cheng Zeng
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Two Dimensional ◽  
First Principles Study

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

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
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