Abstract We investigated structural, electronic and optical properties of quasi-one-dimensional barium zinc chalcogenides Ba 2 ZnS 3 , Ba 2 ZnSe 3 and Ba 2 ZnTe 3 using density functional theory as implemented in VASP. The structures crystallise in the orthorhombic space group D 2 h 16 − Pnma and were studied using PBE and HSE06 functionals incorporating Van der Waals corrections using DFT-D3 method. It was found that the calculated structures agree well with experimental structures. Electronic structure calculations with HSE06 show that these materials are wide band gap semiconductors with a direct gap at the centre of the Brilluoin zone, the Γ point. Optical properties reveal that the materials exhibit high optical anisotropy with large birefringence.

中文翻译：

---

准一维钡锌硫族化物 Ba2ZnX3(X = S,Se,Te) 的电子和光学特性：DFT 方法

摘要 我们使用在 VASP 中实施的密度泛函理论研究了准一维钡锌硫族化物 Ba 2 ZnS 3 、Ba 2 ZnSe 3 和 Ba 2 ZnTe 3 的结构、电子和光学性质。结构在正交空间群 D 2 h 16 - Pnma 中结晶，并使用 PBE 和 HSE06 泛函研究，并使用 DFT-D3 方法结合范德华校正。发现计算结构与实验结构吻合良好。使用 HSE06 进行的电子结构计算表明，这些材料是宽带隙半导体，在布里渊区的中心（Γ 点）具有直接间隙。光学性质表明该材料具有高光学各向异性和大双折射。