Tuning the electronic, photocatalytic and optical properties of hydrogenated InN monolayer by biaxial strain and electric field

We investigate the electronic, photocatalytic and optical properties of a fully hydrogenated indium nitride H–InN–H monolayer under biaxial strain εb and external electric field E using density functional theory. Our findings demonstrate that the H–InN–H monolayer is a semiconductor with an indirect energy gap of 2.591 eV. Under a biaxial strain or electric field, the indirect-direct band gap transition can occur and its band gap depends dramatically on the εb and E. Our analysis of band edge alignment shows that the H–InN–H monolayer can possess photocatalytic activity for water splitting when an electric field or biaxial strain is applied. The optical characteristics of the H–InN–H monolayer depends greatly on the strain. The first optical gap of the H–InN–H monolayer is at the incident energy light of 3.320 eV and the tensile strain causes the first optical gap to shift towards the visible light region. © 2019 Elsevier B.V.