We report a first principle investigation on the new type of ternary semiconductor alloys Na₆ZnX₄ (X = O, S, Se). Structural and elastic properties show that these elements present low formation energy and it's mechanically stable. The obtained electronic energy band gap results show direct electronic transition along the Γ-symmetry direction involving X-s states (X = O, S, Se) in the valence band maximum and mixed contributions from Na-s and Zn-d states. Optical absorption as high as 10⁴ cm⁻¹ is observed in the visible region in the spectrum, with maximum absorbance being as high as 10⁶ cm⁻¹ in the ultraviolet region. Quasi-harmonic approximations are used to investigate the thermodynamic properties, which show the solid characteristics of the alloys even at high temperature range. Our investigation shows Na₆ZnSe₄ and Na₆ZnO₄ to be the best materials among the studied compounds for photovoltaic applications and Na₆ZnS₄ as the best thermoelectric candidate. The electronic band structure and the physical properties reported for the compounds are reveled for the first time.

我们报告了对新型三元半导体合金 Na ₆ ZnX ₄ (X = O、S、Se) 的第一性原理研究。结构和弹性特性表明，这些元素的形成能较低，并且具有机械稳定性。获得的电子能带隙结果显示了沿 Γ-对称方向的直接电子跃迁，涉及价带最大值中的 Xs 态（X = O、S、Se）以及来自 Na-s 和 Zn-d 态的混合贡献。在光谱的可见光区观察到高达 10 ⁴  cm ^{-1 的}光吸收，最大吸收高达 10 ⁶  cm ^-1在紫外区。准谐波近似用于研究热力学性质，即使在高温范围内也能显示合金的固体特性。我们的研究表明 Na ₆ ZnSe ₄和 Na ₆ ZnO ₄是所研究的光伏应用化合物中最好的材料，而 Na ₆ ZnS ₄是最好的热电候选材料。首次揭示了化合物的电子能带结构和物理性质。