Tunable Band Gaps of In$_x$Ga$_{1-x}$N Alloys: From Bulk to Two-Dimensional Limit

Abstract

Using first-principles calculations combined with a semi-empirical van der Waals dispersion correction, we have investigated structural parameters, mixing enthalpies, and band gaps of buckled and planar few-layer In$_x$Ga$_{1-x}$N alloys. We predict that the free-standing buckled phases are less stable than the planar ones. However, with hydrogen passivation, the buckled In$_x$Ga$_{1-x}$N alloys become more favorable. Their band gaps can be tuned from 6 eV to 1 eV with preservation of direct band gap and well-defined Bloch character, making them promising candidate materials for future light-emitting applications. Unlike their bulk counterparts, the phase separation could be suppressed in these two-dimensional systems due to reduced geometrical constraints. In contrast, the disordered planar thin films undergo severe lattice distortion, nearly losing the Bloch character for valence bands; whereas the ordered planar ones maintain the Bloch character yet with the highest mixing enthalpies.