The development of new materials, having exceptional properties in comparison to existing materials is highly required for bringing advancement in electronic and optoelectronic technologies. Keeping this fact, we investigated structural, electronic, and optical properties of zincblende GaN doped with selected Zn concentrations (6.25%, 12.50%, and 18.70%), using the first-principle calculations based on density functional theory with GGA+U. We conducted the entire study using the WIEN2K code. In this study, we calculated various significant parametric quantities such as cohesive energies, formation energies, bulk moduli, and lattice constants along with the study of optical and electronic properties by substituting Ga atoms with Zn atoms in 1נ2נ2 supercell. The structural stability is confirmed by studying the phonon dispersion curves which suggest that Zn:GaN material is stable against the 6.25% and 18.70% Zn concentrations while for 12.50%, it shows instability. The Hubbard values U=0, 2, 4, 6 eV were added to GGA and the electronic properties were improved with the U=6 eV. Optical absorption was blue shifted while the refractive index and dielectric constant were increased with increasing the Zn concentrations. Electronic properties are enhanced due to the prime contribution of cations (Zn) 3d states. The optical and electronic properties are further discussed in detail in the entire study.

为了使电子和光电技术取得进步，迫切需要开发与现有材料相比具有非凡性能的新材料。秉承这一事实，我们使用基于密度泛函理论的第一原理计算和GGA + U，研究了掺杂有选定Zn浓度（6.25％，12.50％和18.70％）的闪锌矿GaN的结构，电子和光学性质。。我们使用WIEN2K代码进行了整个研究。在这项研究中，我们计算了各种重要的参数量，例如内聚能，形成能，体模量和晶格常数，并通过用Ga原子代替Zn原子在1 Ga2נ2的超级电池中研究了光学和电子性质。通过研究声子色散曲线可以确认结构的稳定性，该曲线表明Zn：GaN材料对6.25％和18.70％的Zn浓度是稳定的，而对于12.50％的锌，则显示出不稳定性。将Hubbard值U = 0、2、4、6 eV添加到GGA中，并通过U改善了电子性能= 6 eV。光学吸收呈蓝移，而折射率和介电常数随Zn浓度的增加而增加。由于阳离子（Zn）3 d态的主要贡献，电子性能得到了增强。在整个研究中将进一步详细讨论光学和电子特性。