单原子掺杂Cs2AuIAuIIIX6 （X = Cl, Br， I）的结构跃迁和间接带隙调谐研究

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

Materials Science in Semiconductor Processing Pub Date : 2025-03-04 DOI:10.1016/j.mssp.2025.109447

Rongjian Sa , Kaixin Cao , Huiling Zhang , Lanhua Wu , Xiaowei Dai , Diwen Liu

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引用次数: 0

摘要

近年来，钙钛矿材料因其在光伏（PV）领域的潜在应用而备受关注。在此，我们通过单原子掺杂对混合价卤化物钙钛矿Cs2AuIAuIIIX6 （X = Cl, Br， I）的结构转变和间接带隙调谐进行了研究，以确定其在光伏应用中的适用性。从Cs2AuIAuIIIX6到Cs2AgI0.5AuI0.5AuIIIX6的相变为四边形到四边形，并且在Cs2AgI0.5AuI0.5AuIIIX6 （X = Cl和Br）中进一步观察到间接直接带隙调谐。三种掺杂的钙钛矿具有动态和机械稳定性。从力学性能分析来看，它们是延展性材料。预测Cs2AgI0.5AuI0.5AuIIICl6、Cs2AgI0.5AuI0.5AuIIIBr6和Cs2AgI0.5AuI0.5AuIIII6的合适带隙分别为1.276 eV、1.057 eV和1.078 eV。进一步的反射率和能量损失光谱分析表明，在可见光区相对较低的峰。同时，具有较强的光学各向异性和较高的可见光吸收。总的来说，我们的研究表明，Cs2AgI0.5AuI0.5AuIIIX6 （X = Cl, Br， I）卤化物钙钛矿有望成为高效太阳能转换的可行替代品。

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Investigation of structural transition and indirect-direct bandgap tuning of Cs2AuIAuIIIX6 (X = Cl, Br, I) via single-atom doping

Perovskite materials have captured research attention in recent years because of their potential use in photovoltaic (PV) applications. Herein, we have performed an examination of structural transition and indirect-direct band gap tuning of mixed-valence halide perovskites Cs₂Au^IAu^IIIX₆ (X = Cl, Br, I) via single-atom doping to determine their suitability for PV applications. The tetragonal-to-tetragonal phase transition is demonstrated from Cs₂Au^IAu^IIIX₆ to Cs₂Ag^I_0.5Au^I_0.5Au^IIIX₆, and an indirect-direct band gap tuning is further observed for Cs₂Ag^I_0.5Au^I_0.5Au^IIIX₆ (X = Cl and Br). Three doped perovskites are revealed to be dynamically and mechanically stable. From an analysis of mechanical properties, they are ductile materials. The appropriate band gaps for Cs₂Ag^I_0.5Au^I_0.5Au^IIICl₆, Cs₂Ag^I_0.5Au^I_0.5Au^IIIBr₆, and Cs₂Ag^I_0.5Au^I_0.5Au^IIII₆ are predicted to be 1.276 eV, 1.057 eV and 1.078 eV, respectively. Further analysis of the reflectance and energy loss spectra shows relatively low peaks in the visible region. Meanwhile, the strong optical anisotropy and high visible absorption are illustrated. Overall, our study unveils that Cs₂Ag^I_0.5Au^I_0.5Au^IIIX₆ (X = Cl, Br, I) halide perovskites are highly expected to be viable alternatives for efficient solar energy conversion.

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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.