Boron–pnictogen monolayers with a negative Poisson's ratio and excellent band edge positions for photocatalytic water splitting
Naga Venkateswara Rao Nulakani, T. J. Dhilip Kumar
Abstract
molecular dynamics studies. The bp-BX monolayers exhibit a positive (bp-BN) and negative (bp-BP, bp-BAs, bp-BSb) Poisson's ratio with anisotropic mechanical properties in the 2D plane. Electronic structure studies unveil that the bp-BX monolayers show semiconducting properties with an energy gap of 4.50, 1.30, 2.28 and 1.24 eV for X = N, P, As and Sb, respectively. Computed band edge positions, lighter charge carriers and optimally separated hole and electron regions indicate that the bp-BX monolayers can serve as potential candidates for the metal-free water dissociation reaction using photocatalysis.
Topics & Concepts
PnictogenMonolayerMaterials scienceBand gapElectronic structureGrapheneDirect and indirect band gapsCrystallographyChemical physicsComputational chemistryCondensed matter physicsNanotechnologyChemistryOptoelectronicsPhysicsSuperconductivity2D Materials and ApplicationsMXene and MAX Phase MaterialsBoron and Carbon Nanomaterials Research