ELECTRONIC STRUCTURE OF SIX PHASES OF C3N4: A THEORETICAL APPROACH

Abstract

A systematic study of the structural properties and electronic structure of six phases of C3N4 is presented. The phases under study are the β, α, cubic, pseudocubic and two graphitic with different space group. The structural analysis shows that only in β and graphitic phases the N atoms behave in a pure sp2 configuration. In the other phases, α, cubic and pseudocubic, the N with its 3 C neighbors form a pyramid. The band structure for each of the six phases is presented indicating with β, α and cubic phases have an indirect gap while the pseudocubic and the two graphitic phases have a direct gap. Also charge density contours are presented and analyzed.