X-ray absorption near edge structure of bulk and two-dimensional Na2Po: A testbed for scientific research

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-02-01 DOI:10.1016/j.ssc.2025.115861

M.J. Emmanuel Allan , M. Hariharan , S. Chellaiya Thomas Rueshwin , G. Sneha , A. Vijay , G. Thamizharasan , R.J. Gadha , Aryan Vats , M. Swetha , Pandit Aditya Rajnikant , R.D. Eithiraj

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引用次数: 0

Abstract

Disodium Polonide in its two-dimensional phases are well-examined and have exceptional structural, electronic, vibrational, optical and thermoelectric properties. Utilizing WIEN2k DFT simulation software the ground state attributes of 1T and 1H phases of Na₂Po are computed and in both the phases it possesses structural and vibrational stability. Additionally, the thermal stability of 1T and 1H phases of Na₂Po was carried out by Ab- Initio molecular dynamics (AIMD) in the NVT ensemble for 3 different temperatures 300 K, 600 K and 1000 K up to 3ps with a time step of 1 fs. Both 1T and 1H phases of Na₂Po are thermally stable. Moreover, 1T and 1H-Na₂Po may have profound UV protectant and UV photodetectors that are briefly studied through their optical responses. The thermoelectric properties were carried out with BoltzTraP code for both phases. The figure of merit (ZT) at 300K of 1T-Na₂Po and 1H-Na₂Po is found to be 0.756 and 0.640, respectively. Hence, 1T-Na₂Po is more suitable than 1H-Na₂Po to design a waste heat recovery system. The XANES calculation was performed for Po L_III edge of both 3D and 2D (1T and 1H) phases of Na₂Po.

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.