首页|揭示银关联缺陷的双重作用:环保型AgIn0.5Ga0.5S2中发光和载流子动力学的操纵者

揭示银关联缺陷的双重作用:环保型AgIn0.5Ga0.5S2中发光和载流子动力学的操纵者

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AgIn0.5Ga0.5S2由于环境友好、合成成本低、成分灵活可调等优点在许多领域受到广泛关注.适当的直接带隙、无禁戒跃迁和高激子结合能使其成为一种有前途的发光材料.多组分体系的演化丰富了光电特性,并使其本征缺陷更加复杂.反过来,这些缺陷对光电性能有重要影响,从而影响其发光性能.然而,对于这类半导体,在实验中观察到的与发光相对应的点缺陷的微观机制大多是未知的或间接推断的.本工作系统地揭示了AgIn0.5Ga0.5S2的微观缺陷与发光之间的机制.热力学稳定性表明AgIn0.5Ga0.5S2是亚稳态的并且与次生相之间存在显著的竞争.此外,计算的缺陷结果表明,与银关联的缺陷是幕后操纵者.两个浅能级缺陷(VAg和Agi)充当载流子提供者,而四个深能级反位缺陷(AgIn,AgGa,InAg和GaAg)充当载流子湮灭者.最后,载流子动力学的研究揭示了四种深能级反位缺陷对载流子辐射过程的不利影响.这些旨在为AgIn0.5Ga0.5S2在发光领域的功能应用提供重要指导.
Unveiling the dual role of silver-associated defects:the manipulators of luminescence and carrier dynamics in eco-friendly Agln0.5Ga0.5S2
AgIn0.5Ga0.5S2 has attracted extensive attention in many fields owing to environmental friendliness,low syn-thetic cost,flexible and adjustable components.Appropriate direct bandgap,no forbidden transition,and high exciton binding energy make it a promising luminescent material.The evolution of the multicomponent system enriches the photo-electric properties and makes its intrinsic defects more com-plex.Conversely,these defects have an important effect on the photoelectric properties,thus affecting its luminescent per-formance.However,the microscopic mechanism of point de-fects corresponding to luminescence observed in experiments is mostly unknown or inferred indirectly for such semi-conductors.Here,the mechanism between the microscopic defects and luminescence of AgIn0.5Ga0.5S2 is systematically revealed.Thermodynamic stability shows that AgIn0.5Ga0.5S2 is metastable and has significant competition between the sec-ondary phases.Furthermore,the calculated defect results de-monstrate that Ag-associated defects are the behind-the-scenes manipulators.Two shallow-level defects(VAg and Agi)serve as carrier providers,while four deep-level antisite defects(AgIn,AgGa,InAg,and GaAg)act as carrier annihilators.Ulti-mately,the study of carrier dynamics reveals the adverse ef-fects of four deep-level antisite defects on carriers'radiative processes.These are intended to provide important guidance for the functional application of AgIn0.5Ga0.5S2 in the field of luminescence.

AgIn0.5Ga0.5S2first-principles calculationspoint de-fectsluminescencecarrier dynamics

刘高豫、徐丽丽、胡扬、李晓明、Seokwoo Jeon、张胜利、曾海波

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MIIT Key Laboratory of Advanced Display Materials and Devices,School of Materials Science and Engineering,Nanjing University of Science and Technology,Nanjing 210094,China

Department of Materials Science and Engineering,Korea University,Seoul,02841,Republic of Korea

AgIn0.5Ga0.5S2 first-principles calculations point de-fects luminescence carrier dynamics

Natural Science Foundation of Jiangsu ProvinceFundamental Research Funds for the Central UniversitiesQing Lan Project of Jiangsu Province,and the Six Talent Peaks Project of Jiangsu Province

BK2018007130919011109XCL-035

2024

10.1007/s40843-023-2680-x

中国科学:材料科学(英文)

中国科学:材料科学(英文)

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ISSN：
年,卷(期)：2024.67(1)
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