First‐principles studies of structural and electronic properties of layered C₃N phases

Abstract

The structural and electronic properties of layered C 3 N compound have been studied using ab initio pseudopotential density-functional method within the local-density approximation. Total energy, lattice constant, band structure, and electron density of state are calculated. Among three possible C 3 N monolayer configurations, the monolayer-I structure with the highest symmetry is the most stable and predicted to be a narrowgap semiconductor with an indirect gap about 0.283 eV.Among four possible C 3 N stacking configurations constructed from hexagonal BN and graphite structures, C 3 N-IV constructed from hexagonal BN is expected to be the most stable structure and has metallic conducting behavior. The structural stability of layered C 3 N has also been checked by the calculations of the formation energies, elastic constants, and phonon frequencies.

C3N Monolayer: Exploring the Emerging of Novel Electronic and Magnetic Properties with Adatom Adsorption, Functionalizations, Electric Field, Charging, and Strain

“…Most recently, 2D polyaniline with stoichiometric formula C 3 N and a graphene-like structure in which nitrogen is uniformly distributed has been successfully synthesized . C 3 N is predicted to offer a variety of applications such as solar cell devices, electrolyte gating, and doping of transistors and anode material. − The single-layer C 3 N was first reported to be an indirect band gap semiconductor (SC), and three possible planar structures were suggested. , It exhibits ferromagnetic order at low temperatures when doped with hydrogen atoms . The electronic structure of monolayer C 3 N is given in refs , , , .…”

With the same Clar formulas, do the two-dimensional sandwich nanostructures X–Cr–X (X = C4H, NC3 and BC3) behave similarly?

“…In general, these structural parameters and properties agree well with the previous calculations. [33][34][35][36][37][38][39][40][41][42][43] It is well known that the PBE functional typically underestimates the band gap; thus, we also computed the band gaps of the isolated C 4 H, NC 3 and BC 3 monolayers by using the HSE06 functional (Fig. S1, ESI †), which generally predicts more accurate band gaps close to experimental measurements.…”

“…A similar situation happens for NC 3 detected by low-energy electron diffraction [44][45][46] even before graphene was synthesized by mechanical cleavage in 2004. The differences in Clar formulas mentioned above can lead to different properties of C 4 H, NC 3 and BC 3 monolayers compared with graphene: all these three monolayers are non-magnetic (NM) and semiconducting with band gaps of 3.42, 0.20 and 0.58 eV for C 4 H, 34 NC 3 36 and BC 3 39 monolayers, respectively.…”

CxNy: New Carbon Nitride Organic Photocatalysts

“…The crystalline structure of C 3 N, as well as its electronic configuration, was first predicted in 2012 (Hu et al, 2012), and this attracted immediately the attention of the scientific community as a consequence of its semiconductor behavior, their optoelectronic properties, high specific surface area, among other chemical, and physical characteristics. Since then, a considerable number of theoretical studies have investigated its mechanical, electronic, optical, structural, etc., characteristics in different configurations, such as monolayer, bilayer, bulk, or alternatively, modifying the crystalline structure with defects in the form of vacant, voids, or heteroatom doped Shi et al, 2018;Shirazi et al, 2018;Tagani, 2018;Wu et al, 2018).…”