We investigate the electronic, photocatalytic and optical properties of a fully hydrogenated indium nitride H–InN–H monolayer under biaxial strain ${\epsilon }_b$ 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 ${\epsilon }_b$ 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.

我们研究了双轴应变下完全氢化的氮化铟H–InN–H单层的电子，光催化和光学性质 ${\epsilon }_b$和外部电场E使用密度泛函理论。我们的发现表明，H–InN–H单层是一种半导体，其间接能隙为2.591 eV。在双轴应变或电场作用下，会发生间接-直接的带隙跃迁，其带隙在很大程度上取决于${\epsilon }_b$和Ë。我们对能带边缘对准的分析表明，当施加电场或双轴应变时，H–InN–H单层可以具有光催化水分解的活性。H–InN–H单层的光学特性在很大程度上取决于应变。H–InN–H单层的第一个光学间隙在3.320 eV的入射能量光下，并且拉伸应变导致第一个光学间隙向可见光区域移动。