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Study of Electronic Structure of Boron-Nitride /Graphene Bilayer by Using DFT | ||
| journal of al-qadisiyah for pure science(quarterly) | ||
| Article 1, Volume 17, Issue 1, 2017, Pages 26-33 PDF (0 K) | ||
| Author | ||
| Laith A. Algharagholy | ||
| Abstract | ||
| In this work, we study the electronic structure (number of open channels (NOC), band structur(BS), density of states (DOS), and I-V curve) of boron nitride/ graphene sheet using SIESTA and GOLLUM codes. Ab initio structural optimization performs for all structures using the local density approximation (LDA) with norm-conserving pseudopotentials, double zeta polarized (DZP) basis sets of pseudoatomic orbitals, and the Ceperley-Alder exchange correlation functional with the atomic forces relaxed to 0.02 eV/˚A. Three types of simulated heterostructures sheets have been studied: 1- One graphene strip and one boron nitride strip sheet. 2- Two graphene strip and one boron nitride strip sheet. 3- Three graphene strip and one boron nitride strip sheet. We show that there is a dramatic reduction in energy gap ‘Eg’ of heterostructures comparing with the insulator boron nitride (Eg 4.6 eV) and increasing in energy gap comparing with semimetallic graphene (zero gap). | ||
| Keywords | ||
| Graphene; Energy gap; band structure | ||
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