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DFT and AIMD study of stability, electronic, magnetic, thermal, and optical properties of two-dimensional ZnX2 (X = Cl, Br and I) semiconductor

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-07-30 DOI:10.1016/j.chemphys.2025.112862

Saman Sarkawt Jaafar , Dlear Rafiq Saber , Nzar Rauf Abdullah

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引用次数: 0

Abstract

This work examines the structural, electronic, magnetic, thermal, dynamic, and optical properties of two-dimensional (2D) ZnX

_{2}

(X = Cl, Br, I) through density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. The 2D ZnX

_{2}

exhibits planar buckling in which ZnI

_{2}

exhibits the highest degree of buckling, followed by ZnBr

_{2}

and ZnCl

_{2}

. Consequently, the highest buckling of ZnI

_{2}

exhibits the narrowest band gap, while the lowest buckling structure of ZnCl

_{2}

gives rise a widest band gap. This suggests that the electronic band gap is predominantly influenced by buckling in addition to electronegativity differences. Moreover, spin–orbit coupling (SOC) induces a reduction in the band gaps of these non-magnetic structures, primarily through the splitting and shifting of electronic states. Furthermore, stability assessments confirm that ZnX

_{2}

structures are dynamically and thermally stable. In addition, thermal analysis reveals that ZnI

_{2}

has the highest heat capacity, attributed to degenerate acoustic phonons. Finally, optical investigations indicate ZnI

_{2}

absorbs light in the near-UV spectrum, while ZnCl

_{2}

and ZnBr

_{2}

absorb in the Mid-UV region. The planar buckling significantly influence the physical properties of ZnX

_{2}

enhancing their suitability for advanced technological applications.

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二维ZnX2 （X = Cl， Br和I）半导体的稳定性、电子、磁性、热学和光学性质的DFT和AIMD研究

本研究通过密度泛函理论（DFT）和从头算分子动力学（AIMD）模拟研究了二维（2D） ZnX2 （X = Cl, Br， I）的结构、电子、磁、热、动力学和光学性质。二维ZnX2呈现平面屈曲，其中zn2屈曲程度最高，ZnBr2次之，ZnCl2次之。因此，ZnCl2的最低屈曲结构产生最宽的带隙，而ZnCl2的最低屈曲结构产生最窄的带隙。这表明，除了电负性差异外，电子带隙主要受屈曲的影响。此外，自旋轨道耦合（SOC）主要通过电子态的分裂和移动，诱导这些非磁性结构的带隙减小。此外，稳定性评估证实了ZnX2结构具有动态和热稳定性。此外，热分析表明，由于简并声子的存在，zn2具有最高的热容。最后，光学研究表明，ZnCl2和ZnBr2在近紫外区吸收光，而ZnCl2在中紫外区吸收光。平面屈曲显著影响了ZnX2的物理性能，增强了其先进技术应用的适用性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.