Abstract The structural, electronic and optical properties of AuBX2 (X=S, Se, Te) and AuMTe2 (M = Al, Ga, In) crystals with a chalcopyrite structure were investigated using first principles projector augmented wave (PAW) method with the PBE-GGA functional and the modified Becke-Johnson (mBJ) potential including the spin-orbit coupling (SOC) effects. The results show finite band gaps in all the compounds with mBJ and SOC. AuBS2 and AuBSe2 are found to have indirect band gaps, and the tellurides are effective direct band-gap semiconductors. The calculated optical quantites using mBJ and SOC show low energy loss and reflectivity, and high absorption capability in the infrared and visible regions for AuBX2 (X=S, Se, Te) and AuAlTe2, which suggest potentials of using these compounds for solar cell applications.

中文翻译：

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三元化合物AuBX2（X = S、Se、Te）和AuMTe2（M = Al、In、Ga）的电子和光学性质的第一性原理研究

摘要 使用第一原理投影增强波 (PAW) 方法和 PBE 研究了具有黄铜矿结构的 AuBX2 (X=S, Se, Te) 和 AuMTe2 (M = Al, Ga, In) 晶体的结构、电子和光学性质。 -GGA 泛函和修正的贝克-约翰逊 (mBJ) 电位，包括自旋轨道耦合 (SOC) 效应。结果显示所有具有 mBJ 和 SOC 的化合物的带隙是有限的。发现 AuBS2 和 AuBSe2 具有间接带隙，碲化物是有效的直接带隙半导体。使用 mBJ 和 SOC 计算的光学量表明 AuBX2（X=S、Se、Te）和 AuAlTe2 在红外和可见光区域具有低能量损失和反射率以及高吸收能力，这表明将这些化合物用于太阳能电池应用的潜力.