Estudo das propriedades eletrônicas e aplicações de bicamadas de C3N

Abstract

After the discovery of graphene and its unique properties, the development of new 2D materials, such as two-dimensional crystalline carbon nitride (C3N), has taken on great proportions. Characterized as a low-cost and easy-to-synthesize polymer, C3N has attracted academic and industrial attention. Its semiconductor properties make it a potential candidate for nanotechnology applications, such as nanotransistors and sensors. This work investigated the electronic properties of monolayer and bilayer systems of C3N, the latter in the AA, AA′, AB, AB′ stacks of C3N through computational simulations using Density Functional Theory (DFT) and tight-binding methods in the Slater-Koster (TB-SK) and Extended Hückel (TB-HE) formulations. DFT calculations showed that the monolayer C3N is a semiconductor with indirect band gap, while the bilayers AA and AA′ are metallic, differing from literature results that used another pseudopotential. The structures AB and AB′ are semiconductors, with band gap control possible by electric field, in agreement with the literature. After the analyses performed, the present study demonstrated that C3N is a potential candidate in nanoelectronic applications, such as field effect transistors, flash memories and optoelectronic devices.