Novel 2D structural material design: carbon–aluminium–boron nitrides (CC–(Al–B)N) and carbon–aluminium–gallium nitrides (CC–(Al–Ga)N) for optical and optoelectronic system applications

Abstract

In this paper, two new 2D hybrid nanoheterostructures, namely AlN:CC:GaN:CC and AlN:CC:BN:CC, have been designed through density functional theory (DFT) methods. Their structural, electronic and optical properties have been sequentially investigated by first principles calculations. Phonon spectral dispersion calculations show that the novel materials have stable configurations. The results reveal that AlN:CC:GaN:CC is a direct band gap semiconducting material, with a band gap of 1.20 eV, which is desirable for optoelectronic applications. On the other hand, AlN:CC:BN:CC is an indirect band gap semiconducting nanoheterostructure with a band gap value of 0.98 eV, which is suitable for high-performance nanoelectronic device applications, energy conversion and energy storage. These materials have shown large optical absorption for visible and UV frequencies. They display anisotropic optical properties along the in-plane and out-of-plane directions. The results suggest the two novel 2D nanoheterostructures as promising candidates for potential applications in nano-electronics and opto-electronics.