二元重金属硫族化合物p型透明导电材料的筛选

IF 3.5 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Solid State Chemistry Pub Date : 2025-09-05 DOI:10.1016/j.jssc.2025.125638

Gui-Zhu Ran , Ya-Le Tao , Zheng-Tang Liu , Qi-Jun Liu

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引用次数: 0

摘要

本研究利用密度泛函理论筛选光电子应用的p型透明导电材料（TCMs），重点研究二元重金属硫族化合物。从材料项目数据库中对180种材料进行了电子结构、光学性质和输运特性分析。确定了16个带隙在1 ~ 4 eV之间的候选带隙。进一步的混合泛函计算、孔洞有效质量评估和p型电导率分析显示了8种合适的材料，其中4种具有良好的稳定性。ZnS、ZnS2和ZnTe表现最好，ZnTe的电导率为240.84 S cm−1。这一发现为开发光电子领域的p型材料提供了有价值的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Screening of p-type transparent conducting materials for binary heavy metal chalcogenides

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Screening of p-type transparent conducting materials for binary heavy metal chalcogenides

This study uses density functional theory to screen p-type transparent conductive materials (TCMs) for optoelectronic applications, focusing on binary heavy metal chalcogenides. 180 materials from the Materials Project Database were analyzed for electronic structures, optical properties, and transport characteristics. 16 candidates with bandgaps between 1 and 4 eV were identified. Further hybrid functional calculations, hole effective mass evaluations, and p-type conductivity analysis revealed 8 suitable materials, with 4 showing good stability. ZnS, ZnS₂ and ZnTe performed best, with ZnTe manifesting conductivity of 240.84 S cm⁻¹. The findings offer valuable insights for developing p-type materials in optoelectronics.

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来源期刊

Journal of Solid State Chemistry 化学-无机化学与核化学

CiteScore

6.00

自引率

9.10%

发文量

848

审稿时长

25 days

期刊介绍： Covering major developments in the field of solid state chemistry and related areas such as ceramics and amorphous materials, the Journal of Solid State Chemistry features studies of chemical, structural, thermodynamic, electronic, magnetic, and optical properties and processes in solids.