First-principles study of ion migration in rare-earth-doped CsPbBr3 halide perovskites

IF 4.6 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing Pub Date : 2025-10-08 DOI:10.1016/j.mssp.2025.110126

Yan Yang , Xiaoli Wei , Xinghai Zhu , Bing Yang , Yi Liu , Junmin Xia , Bo Cai , Shufen Chen

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引用次数: 0

Abstract

Halide perovskite materials exhibit great potential for applications in photovoltaics, light-emitting diodes, and other optoelectronic devices due to their exceptional optoelectronic properties. However, their poor stability compared to conventional silicon-based solar cells poses a major obstacle to large-scale commercialization. Among various degradation mechanisms, ion migration is recognized as a key factor affecting long-term operational stability. In this study, we employ first-principles calculations to investigate the effects of B-site rare-earth metal (Nd, Sm, Gd) doping on ion migration in CsPbBr₃. The results show that rare-earth doping induces slight lattice contraction and enhances B-X bonding strength, thereby improving structural robustness. Electronic structure analyses confirm that the doped systems maintain direct bandgap characteristics, with the bandgap slightly increasing from 2.30 eV to 2.35 eV. More importantly, rare-earth doping significantly elevates both the formation energies and migration barriers of halide vacancies, effectively reducing defect mobility. Specifically, the defect formation energy increases by ∼0.10 eV, and the migration barrier rises by over 0.50 eV. This work provides a new strategy for suppressing ion migration in optoelectronic devices and enhancing their stability and reliability, offering significant application value.

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稀土掺杂CsPbBr3卤化物钙钛矿中离子迁移的第一性原理研究

卤化物钙钛矿材料由于其优异的光电性能，在光伏、发光二极管和其他光电器件中表现出巨大的应用潜力。然而，与传统的硅基太阳能电池相比，它们的稳定性差，这是大规模商业化的主要障碍。在各种降解机制中，离子迁移被认为是影响长期运行稳定性的关键因素。在这项研究中，我们采用第一性原理计算来研究b位稀土金属（Nd, Sm, Gd）掺杂对CsPbBr3中离子迁移的影响。结果表明：稀土掺杂引起晶格轻微收缩，增强了B-X键合强度，从而提高了结构的鲁棒性；电子结构分析证实，掺杂体系保持直接带隙特性，带隙从2.30 eV略微增加到2.35 eV。更重要的是，稀土掺杂显著提高了卤化物空位的形成能和迁移势垒，有效地降低了缺陷迁移率。具体来说，缺陷形成能量增加了~ 0.10 eV，迁移势垒增加了0.50 eV以上。这项工作为抑制光电器件中的离子迁移，提高器件的稳定性和可靠性提供了一种新的策略，具有重要的应用价值。

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

Materials Science in Semiconductor Processing 工程技术-材料科学：综合

CiteScore

8.00

自引率

4.90%

发文量

780

审稿时长

42 days

期刊介绍： Materials Science in Semiconductor Processing provides a unique forum for the discussion of novel processing, applications and theoretical studies of functional materials and devices for (opto)electronics, sensors, detectors, biotechnology and green energy. Each issue will aim to provide a snapshot of current insights, new achievements, breakthroughs and future trends in such diverse fields as microelectronics, energy conversion and storage, communications, biotechnology, (photo)catalysis, nano- and thin-film technology, hybrid and composite materials, chemical processing, vapor-phase deposition, device fabrication, and modelling, which are the backbone of advanced semiconductor processing and applications. Coverage will include: advanced lithography for submicron devices; etching and related topics; ion implantation; damage evolution and related issues; plasma and thermal CVD; rapid thermal processing; advanced metallization and interconnect schemes; thin dielectric layers, oxidation; sol-gel processing; chemical bath and (electro)chemical deposition; compound semiconductor processing; new non-oxide materials and their applications; (macro)molecular and hybrid materials; molecular dynamics, ab-initio methods, Monte Carlo, etc.; new materials and processes for discrete and integrated circuits; magnetic materials and spintronics; heterostructures and quantum devices; engineering of the electrical and optical properties of semiconductors; crystal growth mechanisms; reliability, defect density, intrinsic impurities and defects.