Density functional study on hybrid graphene/h-BN 2D sheets

Abstract

The structural and Electronic properties of two/three/four atomic Graphene/h-BN/BN molecules doped hybrid GR/h-BN 2D sheets are investigated without and with vacancies. The first principle density functional theory is considered for the analysis. Weaker atomic bonds are found in hybrid 2D-sheets with two vacancies, partially ionic and covalent bonds are found between boron and nitrogen atoms. The band-gap of the pristine BN sheets reduce from 4.56 eV to 3.99 eV with two vacancies, it reduces relative to increase the width of atomic sheets; and further with increasing the number of vacancies. Hybrid 2D-sheets have semiconducting nature due to p-orbitals of C atoms, a hybrid four atomic sheet with a single vacancy has a smaller band-gap 0.825 eV, and remaining hybrids have around 1.0 eV. With the application of the electric field, the shifting in the bottom of the density of states in the pristine GR-sheets is occurred, which is higher with a four atomic graphene sheet with a vacancy, it causes to enhance its electronic properties, and pristine insulating BN sheets without and with vacancy are transformed into semiconductors. The energy band-gap of hybrid sheets gradually reduces and becoming zero at 6 V/Å, i.e. hybrid semiconductors are transformed into conductors which can be applicable in the electronic devices. • Weaker atomic bonds are found in hybrid GR/h-BN 2D-sheets. • Pristine-ZGR 2D-sheets are conductors and hybrid 2D-sheets are semiconductors. • BN14-4U–1V has smaller band-gap 0.825 eV, and remaining hybrids have around 1.0 eV. • In the presence of the electric field: - There is shifting in the bottom of density of states in all pristine GR-sheets. - Pristine insulating 2D-BN-sheets are transformed into semiconductors. - Semiconducting hybrids are transformed into conductors. • The functions of 2D-hybrid semiconducting sheets can be employed in various electronic sensing devices.