Theoretical investigation of graphitic BeO

Abstract

The possibility of whether BeO, a wide-band-gap semiconductor (7.8–10.7 eV), may exist in the layered graphitic phase—as do the other members of the family of first-row compounds C and BN—is investigated employing a first-principles total-energy local-density-approximation study of the electronic structure of this series of compounds in the layered and the dense wurtzitelike phases. We obtain the minimum-energy path between these phases in BeO and compare with those of C and BN. The chemical trends responsible for the relative metastability along the series are revealed after a detailed analysis of the differences of the energy components of the compounds in the two phases. We also offer a process for the synthesis of BeO which is based on recent progress in the synthesis of new graphitic materials by chemical vapor deposition.