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

Indian Journal of Pure & Applied Physics

article

Issa Z Hassan¹  Hassan A Kadhem²  Abdul Hakim Sh Mohammed¹ 

[1] Department of Physics, College of Education, University of Kirkuk;Open Educational College

关键词: DFT;    First principles;    H-BN;    Electronic structure;    Band gap;    Hybrid functional;    Article;   

DOI  :  10.56042/ijpap.v61i10.2805

来源: National Institute of Science Communication and Information Resources

【 摘 要 】

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.

【 授权许可】

Unknown