CALCULATING ELECTRONIC PROPERTIES OF BORON NITRIDE POLYMORPHS BASED ON DENSITY FUNCTIONAL THEORY
Corresponding Author(s) : Nguyen Quy Tuan
UED Journal of Social Sciences, Humanities and Education,
Vol. 6 No. 2 (2016): UED JOURNAL OF SOCIAL SCIENCES, HUMANITIES AND EDUCATION
In this study, based on the density functional theory, we have investigated the electronic properties of Boron Nitride (BN) polymorphs, including white-graphite (h-), wurtzite (w-) and zincblende (c-) BN. The band structures, energy gaps, and the total density of states of the crystal structures were examined and calculated. To achieve the research aim, we used local density approximation (LDA) and generalized gradient approximation (GGA) operations which were supported in the software Material Studio. The calculation results show that h-BN, w-BN and c-BN have indirect energy gaps with their widths of ~4,4 eV, ~5,4 eV and ~4,8 eV respectively, which are well consistent with previous theoretical reports. However, the widths of the energy gaps have smaller values compared to experimental ones, which is attibuted to LDA and GGA operations.
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