功能化赝卤素调谐低维金属卤化物钙钛矿

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中文摘要：金属卤化物钙钛矿(MHPs)因其独特的高质量性能,已广泛应用于太阳能电池、发光二极管、激光器、热电材料、光催化等领域.然而,稳定性的缺乏一直阻碍着它们在光电子领域的进一步发展.在这项工作中,我们基于各种类型的赝卤素阴离子设计了面向对象需求的新型钙钛矿材料.结合iGAM模型,发现了影响二维赝卤化物钙钛矿(TPHPs)带隙的三个关键特征,并计算了原子尺度下单层TPHPs的光电性质,用以指导实验研究.此外,我们还探讨了赝卤素离子对MHPs表面功函数的调节作用.本文系统地研究了赝卤素阴离子对钙钛矿从体相到单层再到表面的调谐作用,揭示了赝卤素阴离子影响钙钛矿光电性质和稳定性的相关物理机制,为新型钙钛矿的实验研究提供了参考.

外文标题：Toward tunable low-dimensional metal halide perovskites with functional pseudohalides

外文摘要：Metal halide perovskites(MHPs)have been widely used in solar cells,light-emitting diodes(LEDs),lasers,thermoelectric materials,and photocatalysis due to their un-ique and high-quality properties.However,the lack of stability has been hindering their further developments in the field of optoelectronics.In this work,we searched for various types of monovalent polyatomic pseudohalide anions to design novel perovskites for optoelectronic application.In conjunction with the iGAM model,three key features affecting the band-gaps of two-dimensional(2D)pseudohalide perovskites(TPHPs)were identified.The relevant electronic and exciton properties of the monolayers of TPHPs were also computed as a guide for experimentalist studies.Furthermore,the mod-ulation of the surface work function of MHPs with pseudo-halide ions was explored.This work systematically investigates the role of pseudohalide anions on perovskites from bulk to monolayer to surface,and is expected to reveal the relevant physical mechanisms by which pseudohalide anions affect the electrical properties and stability of perovskites,and to pro-vide a reference for experimental studies of perovskites.

外文关键词：

pseudohalide anionsiGAM modelmonolayerswork function

作者：

卢爱妮、吴艺蕾、嵇群、王金兰、巨明刚

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作者单位：

Key Laboratory of Quantum Materials and Devices of Ministry of Education,School of Physics,Southeast University,Nanjing 211189,China

关键词：

pseudohalide anions iGAM model monolayers work function

基金：

National Key Research and Development Program of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaFundamental Research Funds for the Central Universities

项目编号：

2021YFA12007002217301922033002920561122242022R40072

出版年：

2024

DOI：

10.1007/s40843-024-2959-9

中国科学:材料科学(英文)

CSTPCD

ISSN：

年,卷(期)：2024.67(7)