Tuning the properties of SrI2: A DFT study on the contributions of S and Se doping

IF 2.4 3区 化学 Q4 CHEMISTRY, PHYSICAL
Hafeez Ur Rehman , Zahid Usman , M. Usman Abdullah , Ahmad Usman
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引用次数: 0

Abstract

Strontium iodide (SrI₂) and S and Se doped variants of it were systematically investigated with the help of density functional theory (DFT), as it was implemented in WIEN2k using GGA-PBE approximation. Supercell of size 2 × 1 × 1 was adopted, which relates to the doping level of 12.5 %. The study targeted such properties as structural, electronic, optical, mechanical, and thermoelectric properties. Electronic band analysis identified direct band gap properties for pure and doped SrI₂, with the respective modified band gap values providing a take on doping in the electronic performance. The total density of states (TDOS) and partial density of states (PDOS) gave more understanding on the electronic behavior. Static refractive index of doped system has been increased up to 2.59 with respect to 2.25 of pristine SrI₂ by optical analysis. Bulk modulus, shear modulus, Young's modulus, B/G ratio as well as Poisson's ratio for mechanical characteristics were measured in order to determine the ductility and stiffness. At the 200–800 K range the thermoelectric calculations indicated an enhanced electrical conductivity and power factor in both S-doped and Se-doped SrI₂, which may have applications in energy.
调整SrI2的性质:S和Se掺杂对其贡献的DFT研究
利用密度泛函理论(DFT)对碘化锶(SrI 2)及其掺杂S和Se的变体进行了系统的研究,因为它是在WIEN2k中使用GGA-PBE近似实现的。Supercell的尺寸为2 × 1 × 1,掺杂水平为12.5%。这项研究的目标是结构、电子、光学、机械和热电性能。电子能带分析确定了纯SrI 2和掺杂SrI 2的直接带隙特性,各自修改的带隙值提供了掺杂对电子性能的影响。总态密度(TDOS)和偏态密度(PDOS)对电子行为有更深入的了解。通过光学分析,掺杂体系的静态折射率相对于原始SrI 2的2.25提高到2.59。通过测量材料的体积模量、剪切模量、杨氏模量、B/G比和泊松比等力学特性来确定材料的延性和刚度。在200-800 K范围内,热电计算表明,s掺杂和se掺杂的SrI₂的电导率和功率因数都有提高,这可能在能源方面有应用。
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
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.
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