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DFT Study of Hexagonal Boron Nitride Electronic Properties Using Different Types of Exchange Correlation Functionals

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Title DFT Study of Hexagonal Boron Nitride Electronic Properties Using Different Types of Exchange Correlation Functionals
 
Creator Hassan, Issa Z
Kadhem, Hassan A
Mohammed, Abdul Hakim Sh
 
Subject DFT
First principles
H-BN
Electronic structure
Band gap
Hybrid functional
 
Description 840-845
Density functional theory (DFT) description of electronic structure and related properties offer significant accuracy with low cost. Unfortunately, most of these calculations based on LDA and GGA Exchange-Correlation (XC) functionals are underestimating the energy band gap. Hybrid functionals seem promising candidates for band gap values enhancement. Hexagonal Boron Nitride (h-BN) is one of the important members of the graphene-like two-dimensional honeycomb structure family which is of great importance both for science and technology. Experimentally, there is convincing evidence for an indirect wide bandgap of about 6 eV. We present in this work a systematic DFT study using different types of Exchange-Correlation (XC) functionals to find out their accuracy to estimate the h-BN band gap along with its band structure and density of states. We tested five types of different functionals to study the band structure and density of states of a single-layer h-BN. Small differences have been noticed regarding band structure and density of state details. Nevertheless, HSE03 deduced the band gap accurately within a 3.4% deviation from the experimental value compared with LDA which showed a 24.4% error.
 
Date 2023-09-21T05:38:43Z
2023-09-21T05:38:43Z
2023-09
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/62562
https://doi.org/10.56042/ijpap.v61i10.2805
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJPAP Vol.61(10) [October 2023]