Present paper deals with the study of electronic and optical behaviour of a II-V group semiconductor compound Zn₃N₂ and corresponding significant alterations, that are realised after H-adsorption on its (100) non-polar surface. Calculations are performed applying linear combination of atomic orbitals method. Relative stability of H-adsorbed systems represents the adsorption to be energetically favourable, indicating possible applications in H-storage devices. A direct electronic band gap of 1.59 eV at gamma point is reported, which is further converted into conducting and again semiconducting for slab and adsorbed configurations respectively. This tuning of the band gap is very important outcome that may emerge new possibilities in optoelectronic field. Further, favourable alterations are perceived in optical behaviour as well, allowing more absorption possibilities in the optimum range of solar radiations. Consequently, efficiencies are supposed to get enhanced efficiently.

本论文涉及对 II-V 族半导体化合物 Zn ₃ N ₂的电子和光学行为的研究以及相应的显着改变，这是在其 (100) 非极性表面吸附 H 后实现的。应用原子轨道的线性组合方法进行计算。H 吸附系统的相对稳定性表明吸附在能量上是有利的，表明可能在 H 存储装置中应用。据报道，伽马点处的直接电子带隙为 1.59 eV，其进一步转化为导电和半导体，分别用于平板和吸附配置。带隙的这种调整是非常重要的结果，可能会在光电领域出现新的可能性。此外，在光学行为中也可以感知到有利的变化，从而在太阳辐射的最佳范围内有更多的吸收可能性。最后，