This paper mainly reports structural, electronic, mechanical, optical, thermodynamic and thermoelectric properties of ternary ZnSnN and ZnMoN nitrides. Calculations are carried-out (using Wien2k software) to examine the properties of ZnSnN and ZnMoN nitrides. Both nitrides have negative formation energies confirming their structural and thermodynamic stability. Electronic band structure and DOS plots show semiconducting nature of ZnSnN (with a direct band gap = 0.23 eV), while semi-metallic behavior of ZnMoN. Mechanical properties indicate the brittle behavior of both (ZnSnN and ZnMoN) nitrides. Calculated mechanical properties show anisotropic behavior of ZnSnN and ZnMoN nitrides. Both nitrides show an average reflectivity of about 20–35% (in the visible region) which show their suitability to enhance light absorption in solar panels and also their use for anti-reflective coatings in optical devices. For ZnSnN and ZnMoN nitrides, thermodynamic properties are also calculated at different pressures (0–100 GPa) and at different temperatures (0–2000 K). Thermoelectric properties are calculated using Boltztrap2 code. High figure-of-merit ( = 2.38 of ZnSnN at room temperature) reflects its suitability to use in thermoelectric systems. Combination of electronic optical and thermoelectric properties indicate that the ZnSnN and ZnMoN nitrides have great potential for use in electronic, optical and thermoelectric devices.

中文翻译：

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三元ZnSnN2和ZnMoN2氮化物的结构、电子、机械、光学、热力学和热电性能的第一性原理研究

本文主要报道了三元ZnSnN和ZnMoN氮化物的结构、电子、机械、光学、热力学和热电性能。进行计算（使用 Wien2k 软件）来检查 ZnSnN 和 ZnMoN 氮化物的性能。两种氮化物都具有负的形成能，证实了它们的结构和热力学稳定性。电子能带结构和 DOS 图显示了 ZnSnN 的半导体性质（直接带隙 = 0.23 eV），而 ZnMoN 的半金属行为。机械性能表明了两种氮化物（ZnSnN 和 ZnMoN）的脆性行为。计算的机械性能显示了 ZnSnN 和 ZnMoN 氮化物的各向异性行为。这两种氮化物的平均反射率约为 20-35%（在可见光区域），这表明它们适合增强太阳能电池板的光吸收，也可用于光学设备中的抗反射涂层。对于 ZnSnN 和 ZnMoN 氮化物，还计算了不同压力 (0–100 GPa) 和不同温度 (0–2000 K) 下的热力学性质。热电特性使用 Boltztrap2 代码计算。高品质因数（ZnSnN 在室温下 = 2.38）反映了其适用于热电系统。电子光学和热电性能的结合表明ZnSnN和ZnMoN氮化物在电子、光学和热电器件中具有巨大的应用潜力。