First-principles study of sodium adsorption and diffusion over substitutionally doped phosphorene

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-11-06 DOI:10.1016/j.comptc.2024.114955

Sneha Upadhyay , Pankaj Srivastava

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Abstract

Phosphorene, due to its remarkable semiconducting properties, prevailed as principal material of research for decades. The substitutional doping of carbon (C), silicon (Si), oxygen (O) and sulphur (S) atom was reported earlier. DFT studies are done towards the unexplored area of sodium (Na) adsorption and diffusion over these doped phosphorene structures. The effective adsorption energies for C-, Si-, O- and S- doped phosphorene are −3.19 eV, −2.63 eV, −3.12 eV and −2.39 eV respectively. The minimum value of activation energies are 0.68 eV, 0.45 eV, 1.00 eV and 0.26 eV respectively. Hence the diffusion and intercalation–deintercalation process seem to be supportive. The lattice integrity is maintained in the whole process. Good amount of charge transfer shows better conductivity supported by band structure and density of states diagrams. Based on these data, the proposed doped phosphorene configurations can be predicted suitable for further studies towards anode application in Na-ion battery.

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替代掺杂磷烯上钠吸附和扩散的第一性原理研究

磷化烯具有显著的半导体特性，几十年来一直是主要的研究材料。碳（C）、硅（Si）、氧（O）和硫（S）原子的置换掺杂早有报道。本研究针对钠（Na）在这些掺杂磷烯结构上的吸附和扩散这一尚未探索的领域进行了 DFT 研究。C-、Si-、O- 和 S-掺杂磷烯的有效吸附能分别为 -3.19eV、-2.63eV、-3.12eV 和 -2.39eV。活化能的最小值分别为 0.68 eV、0.45 eV、1.00 eV 和 0.26 eV。因此，扩散和插层-插层过程似乎是支持的。在整个过程中，晶格的完整性得以保持。在带状结构和态密度图的支持下，大量的电荷转移显示了更好的导电性。根据这些数据，可以预测所提出的掺杂磷烯构型适合于进一步研究在纳离子电池中的阳极应用。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.