Study of the chromium doping effect in boron phosphide semiconductors

Abstract

According to the firs-principles theory-based spin-density functional calculations within the framework of Wu–Cohen generalized gradient approximation (WC-GGA), we examine the structural and electronic properties of ternary alloys of zinc-blende boron phosphide doped with chromium. We compare the materials with aluminum phosphide that exhibits half-metallic properties at various concentrations. The curves of total and partial densities of states and the band structures show that [Formula: see text][Formula: see text]P are purely metallic and can be possible candidates for use in light emitting diodes (LEDs). These compounds are not polarized on spins; the main cause is the nature of chemical bond located between the boron cations and the phosphorus anion, whereas the ternary materials of [Formula: see text][Formula: see text]P all have various uses in spintronic science according to many studies because of their half-metallicity behavior.