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

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/angstrom, i.e. hybrid semiconductors are transformed into conductors which can be applicable in the electronic devices.

Automated summary

This study investigates the structural and electronic properties of hybrid GR/h-BN 2D sheets doped with two/three/four atomic Graphene/h-BN/BN molecules, using the first principle density functional theory. It is found that weaker atomic bonds are present in hybrid sheets with vacancies, and there are partially ionic and covalent bonds between boron and nitrogen atoms. The energy band-gap of hybrid sheets gradually decreases with increasing vacancy numbers, and with the application of an electric field, the pristine insulating BN sheets are transformed into semiconductors.