Quaternary chalcogenides based on stannite I-II\(_2\)-III-VI\(_4\) structure are the best potential candidates to overcome the current generation of solar harvesting materials. First-principles electronic structure simulations were performed on semiconducting CuZn\(_2\)Ga(S/Se)\(_4\) (CZGS/Se) to understand the inter-relationship of the structural properties. These structures contain a cubic close packing (ccp) array of S/Se-centered tetrahedrons, coordinated by one Cu, two Zn and one Ga atom occupying one half of the ccp tetrahedral voids. The remarkable variations in the crystal structures are explained by the influence of ionic radii of various atoms. The electronic and optical properties calculated using hybrid functional (Heyd, Scuseria and Ernzerhof, HSE06) show a suitable band gap of 1.59 eV for CZGSe with high optical absorption. The current density and maximum upper limit of theoretical energy conversion efficiency (P(%)) of CZGSe is enhanced when compared to that of CZGS. Our results suggest that the stannite CZGSe structure could be a promising candidate for efficient earth-abundant thin-film solar cell applications.

基于亚锡I-II \（_ 2 \）- III-VI \（_ 4 \）结构的第四级硫族化物是克服当前太阳能收集材料产生的最佳潜在候选物。对半导体CuZn \（_ 2 \） Ga（S / Se）\（_ 4 \）进行第一性原理电子结构模拟（CZGS / Se）了解结构特性之间的相互关系。这些结构包含以S / Se为中心的四面体的立方密堆积（ccp）阵列，由一个ccp，两个Zn和一个Ga原子协调，占据了ccp四面体空隙的一半。晶体结构的显着变化是由各种原子的离子半径的影响来解释的。使用混合功能（Heyd，Scuseria和Ernzerhof，HSE06）计算出的电子和光学性能显示，对于具有高光吸收的CZGSe，合适的带隙为1.59 eV。电流密度和理论能量转换效率的最大上限（P与CZGS相比，CZGSe的（％）增强。我们的结果表明，锡矿CZGSe结构可能是有效的地球富裕薄膜太阳能电池应用的有前途的候选者。