Effect of pressure on the band structure of BC3

Abstract

Density functional theory (DFT) calculations were carried out to study the effect of pressure on the band structure of two dimensional BC3 sheet. BC3 is a semiconductor at ambient conditions having a band gap of ~0.3 eV. Electronic structure calculations are carried out on BC3 at pressures of 5, 20, 50 and 100 GPa. The system shows a semiconductor - metal transition by the application of pressure without any structural transition. � 2016 Author(s).