First-principles investigation of structural, electronic, optical, and thermoelectric properties of Li2X (X = Te, Se, S) chalcogenides for energy and optoelectronic applications

IF 4.6 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics Pub Date : 2025-06-16 DOI:10.1016/j.rinp.2025.108334

Muhammad Uzair , Rajwali Khan , Ayesha Nawab , Asim Sajjad , Sohail Mumtaz , Nourreddine Sfina , Vineet Tirth , Ali Algahtani , M.D. Alshahrani , Salma Alshehri , Mudasser Husain , Nasir Rahman

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Abstract

The structural, electronic, optical, elastic, and thermoelectric properties of Li₂X (X = S, Se, Te) chalcogenides were systematically investigated using density functional theory. Volume-energy analysis via Birch-Murnaghan fitting reveals that Li₂S exhibits the greatest structural stability. The bandgaps decrease from Li₂S (∼3.2 eV) to Li₂Se (∼1.8 eV) and Li₂Te (∼1.0 eV), correlating with lattice constants and chalcogen mass. Li₂Te’s narrow direct bandgap and strong hybridization suggest thermoelectric potential, while Li₂Se is promising for optoelectronics. Li₂S, with a wide bandgap and high ionic conductivity, is ideal for optical and solid-state electrolyte applications. Elastic analysis shows Li₂Se is the stiffest and most ductile, while Li₂Te and Li₂S show greater anisotropy. Optical results confirm that heavier chalcogens enhance reflectivity and metallicity, whereas lighter ones promote insulating behavior. These findings demonstrate the tunability of Li₂X compounds for diverse energy and electronic applications.

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Li2X （X = Te, Se， S）硫族化合物的结构、电子、光学和热电性质的第一性原理研究，用于能源和光电应用

利用密度泛函理论系统地研究了Li2X （X = S, Se, Te）硫族化合物的结构、电子、光学、弹性和热电性质。Birch-Murnaghan拟合的体积-能量分析表明，Li2S具有最大的结构稳定性。带隙从Li2S （~ 3.2 eV）减小到Li2Se （~ 1.8 eV）和Li2Te (~ 1.0 eV)，与晶格常数和硫质量相关。Li2Te窄的直接带隙和强杂化表明了热电势，而Li2Se在光电子学方面很有前景。Li2S具有宽带隙和高离子电导率，是光学和固态电解质应用的理想选择。弹性分析表明，Li2Se的刚度和延展性最好，而Li2Te和Li2S表现出较大的各向异性。光学结果证实，较重的硫元增强了反射率和金属丰度，而较轻的硫元促进了绝缘性能。这些发现证明了Li2X化合物在不同能源和电子应用中的可调性。

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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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