A comprehensive study of physical properties of TMP2 (TM = Fe, Ru, Os): As semiconductors for optoelectronic and thermoelectronic applications

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

Results in Physics Pub Date : 2025-03-17 DOI:10.1016/j.rinp.2025.108211

A. Almeshal , M. Musa Saad H.-E. , B.O. Alsobhi

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Abstract

Herein, we have performed a comprehensive study on the electronic, structural, optical, and thermoelectric characteristics of TMP₂ (TM = Fe, Ru, Os). The optimized parameters reveal that TMP₂ crystallize in an orthorhombic (Pnnm; #58). Both DOSs and BSs within PBE, mBJ and SOC depict that TMP₂ possess semiconductor nature with a narrow bandgap (

E_{g}

 = 0.414, 0.553 and 0.775 eV), respectively. The calculated DOS confirm that the Fe-3d, Ru-4d, and Os-5d orbitals have the dominant contribution at the top of valence bands. In addition, TMP₂ show unique optical characteristics such as strong absorption, high conductivity, and fit refractivity in the visible region. Finally, the thermoelectric characteristics, Seebeck power, figure of merit, power factor, electrical and thermal conductivities, and heat capacity are described at different

T

. Notably, the obtained characteristics and (

ZT

 = 1.0; 60–300 K) highlight the huge potential of semiconductors TMP₂ and their perfect suitability for various optoelectronic and thermoelectronic applications.

Abstract Image

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在此，我们对 TMP2（TM = Fe、Ru、Os）的电子、结构、光学和热电特性进行了全面研究。优化参数显示，TMP2 以正交（Pnnm; #58）结晶。在 PBE、mBJ 和 SOC 中的 DOS 和 BS 都表明 TMP2 具有半导体性质，带隙很窄（Eg 分别为 0.414、0.553 和 0.775 eV）。计算得出的 DOS 证实，Fe-3d、Ru-4d 和 Os-5d 轨道在价带顶端起主导作用。此外，TMP2 还显示出独特的光学特性，如在可见光区域具有强吸收、高导电性和合适的折射率。值得注意的是，所获得的特性和（ZT = 1.0; 60-300 K）凸显了 TMP2 半导体的巨大潜力及其在各种光电和热电应用中的完美适用性。

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

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

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