DFT Study of Hexagonal Boron Nitride Electronic Properties Using Different Types of Exchange Correlation Functionals
NOPR - NISCAIR Online Periodicals Repository
View Archive InfoField | Value | |
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]
|
|