Electronic Properties of Group III-a Nitride Sheets by Molecular Simulation

TL;DR

This study uses first principles calculations to explore the structural, electronic, and reactive properties of novel Group III-a nitride sheets with coronene-like structures, revealing trends in band gaps and polarity.

Contribution

It provides detailed computational analysis of N12X12H12 nitrides with different X elements, highlighting their electronic properties and structural similarities to bulk materials.

Findings

HOMO-LUMO gap decreases from BN to TlN

Bond lengths are similar to bulk structures

Polarity increases with different X elements, except for TlN

Abstract

We have performed first principles total energy calculations to investigate the structural and reactivity parameters of novel N12X12H12 (X=B, Al, Ga, In, TI) nitrides, in their coronene-like (C24H12) structure to simulate these sheets. The exchange and correlations potential energies are treated in the generalized gradient approximation (GGA), and the local density approximation within the parameterization of Perdew-Wang and Perdew-Burke-Ernzerhof (PWC, PBE) and the doubly polarized atomic base (DNP). The chemical potential, hardness and electrophilicy index, as well as bond length are reported. The bond length of the structures is similar to the bulk. The gap between the HOMO and LUMO decreases from BN (5.18eV) to TlN (1.76 eV). At the same time, the polarity increases except for TlN.