In the ongoing pursuit of inorganic compounds suitable for solid-state devices, transition metal chalcogenides have received heightened attention due to their physical and chemical properties. Recently, alkali-ion transition metal chalcogenides have been explored as promising candidates to be applied in optoelectronics, photovoltaics and energy storage devices. In this work, we present a theoretical study of sodium molybdenum selenide (Na2MoSe4). First-principles computations were performed on a set of hypothetical crystal structures to determine the ground state and electronic properties of Na2MoSe4. We find that the equilibrium structure of Na2MoSe4 is a simple orthorhombic (oP) lattice, with space group Pnma, as evidenced by thermodynamics. Finally, meta-GGA computations were performed to model the band structure of oP Na2MoSe4 at a predictive level. We employ the Tran-Blaha modified Becke-Johnson potential to demonstrate that oP Na2MoSe4 has a direct bandgap at the Γ point that is suitable for optoelectronics. Our results provide a foundation for future studies concerned with the modeling of inorganic and hybrid organic-inorganic materials chemically analogous to Na2MoSe4.

中文翻译：

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从第一性原理模拟三元硫属化物 Na2MoSe4

在寻求适用于固态器件的无机化合物的过程中，过渡金属硫属化物由于其物理和化学性质而受到高度关注。最近，碱离子过渡金属硫属化物已被探索为有希望的候选物，可应用于光电子、光伏和储能装置。在这项工作中，我们提出了硒化钼钠 (Na2MoSe4) 的理论研究。对一组假设的晶体结构进行了第一性原理计算，以确定 Na2MoSe4 的基态和电子特性。我们发现 Na2MoSe4 的平衡结构是一个简单的正交（oP）晶格，具有空间群 Pnma，如热力学所证明的那样。最后，执行 meta-GGA 计算以在预测水平上对 oP Na2MoSe4 的能带结构进行建模。我们使用 Tran-Blaha 改进的 Becke-Johnson 势来证明 oP Na2MoSe4 在 Γ 点处具有适合光电子学的直接带隙。我们的结果为未来的研究奠定了基础，该研究涉及在化学上类似于 Na2MoSe4 的无机和杂化有机-无机材料的建模。