ZnLiX3（X = Cl 或 F）包晶的结构和光电特性的第一原理研究

IF 4.4 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics Pub Date : 2024-10-18 DOI:10.1016/j.rinp.2024.108019

Izzat Khan , Amir Ullah , Nasir Rahman , Mudasser Husain , Vineet Tirth , Mohammad Sohail

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引用次数: 0

摘要

利用密度泛函理论（DFT）中的 WIEN2k 软件包研究了锌基包晶石 ZnLiX3（X = Cl 或 F）的结构、电子和光学性质。采用广义梯度近似法（GGA）计算了它们的结构特性，同时应用修正的贝克-约翰逊（mBJ）势对它们的光学和电子特性进行了更精确的描述。经证实，这两种化合物都很稳定，在立方 Pm-3 m（221 号）空间群中结晶。ZnLiCl3 在 Γ 和 M 对称点之间的间接带隙为 0.30 eV，表明其具有半导体特性，而 ZnLiF3 的间接带隙为 5.45 eV，是典型的绝缘材料。利用总态密度（TDOS）和部分态密度（PDOS）分析了对带状结构有贡献的电子态。在 0-14 eV 能量范围内评估的光学特性显示，这两种材料在较高能量下具有很强的光导性和吸收性，同时对较低能量的光子具有透明度。这些发现表明，ZnLiCl3 和 ZnLiF3 是高频紫外光电子器件应用的合适候选材料。

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First principle study of structural and optoelectronic properties of ZnLiX3 (X = Cl or F) perovskites

The zinc-based perovskites ZnLiX₃ (X = Cl or F) were investigated for their structural, electronic, and optical properties using the WIEN2k package within density functional theory (DFT). Structural properties were calculated using the generalized gradient approximation (GGA), while the modified Becke-Johnson (mBJ) potential was applied for a more accurate description of the optical and electronic properties. Both compounds are confirmed to be stable, crystallizing in the cubic Pm-3 m (No. 221) space group. ZnLiCl₃ has an indirect band gap of 0.30 eV between the Γ and M symmetry points, indicating semiconducting behaviour, while ZnLiF₃ exhibits an indirect band gap of 5.45 eV, typical of an insulating material. The electronic states contributing to the band structure were analyzed using the total density of states (TDOS) and partial density of states (PDOS). Optical properties, evaluated in the energy range of 0–14 eV, reveal strong optical conductivity and absorption at higher energies, while both materials show transparency to lower-energy photons. These findings suggest that ZnLiCl₃ and ZnLiF₃ are suitable candidates for high-frequency UV optoelectronic device applications.

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来源期刊

Results in Physics MATERIALS SCIENCE, MULTIDISCIPLINARYPHYSIC-PHYSICS, MULTIDISCIPLINARY

CiteScore

8.70

自引率

9.40%

发文量

754

审稿时长

50 days

期刊介绍： Results in Physics is an open access journal offering authors the opportunity to publish in all fundamental and interdisciplinary areas of physics, materials science, and applied physics. Papers of a theoretical, computational, and experimental nature are all welcome. Results in Physics accepts papers that are scientifically sound, technically correct and provide valuable new knowledge to the physics community. Topics such as three-dimensional flow and magnetohydrodynamics are not within the scope of Results in Physics. Results in Physics welcomes three types of papers: 1. Full research papers 2. Microarticles: very short papers, no longer than two pages. They may consist of a single, but well-described piece of information, such as: - Data and/or a plot plus a description - Description of a new method or instrumentation - Negative results - Concept or design study 3. Letters to the Editor: Letters discussing a recent article published in Results in Physics are welcome. These are objective, constructive, or educational critiques of papers published in Results in Physics. Accepted letters will be sent to the author of the original paper for a response. Each letter and response is published together. Letters should be received within 8 weeks of the article''s publication. They should not exceed 750 words of text and 10 references.