{"title":"掺杂对 Cs3Sb2I9 光电特性和稳定性的影响:密度泛函理论对光伏和发光器件的启示","authors":"Arthur Exner , Rogério Almeida Gouvêa , Ariadne Köche , Sherdil Khan , Jacqueline Ferreira Leite Santos , Marcos José Leite Santos","doi":"10.1016/j.jsamd.2024.100700","DOIUrl":null,"url":null,"abstract":"<div><p>In this work, we address a knowledge gap regarding how cation and anion doping affect the stability and optoelectronic properties of Cs<sub>3</sub>Sb<sub>2</sub>I<sub>9</sub> perovskites. We have employed Density Functional Theory (DFT) to investigate structures doped with Ag, In, Mo, Nb, Sc, Bi, Br and Cl in both 0D hexagonal P6<sub>3</sub>/mmc and 2D trigonal P <span><math><mrow><mover><mn>3</mn><mo>‾</mo></mover></mrow></math></span> m1 Cs<sub>3</sub>Sb<sub>2</sub>I<sub>9</sub> polymorphs. Our results show that doping with either Sc, Bi, or In leads to negative decomposition energy and doping with Ag or In results in a reduced band gap while enhancing absorption, offering beneficial enhancements for LED and photovoltaic applications. Mo and Nb doping facilitate d-d transitions at lower energies, which is also significant for light emission applications. Conversely, halogen doping allows for fine-tuning the band gap with minimal changes in effective mass, accompanied by lattice parameter contraction, yielding more stable Sb-X bonds. Additionally, our analysis demonstrates that the 0D polymorph allows for easier dopant incorporation, leading to improved stability compared to the 2D structure. The results from this study offer important directions for experimentalists to explore in the development of efficient energy conversion materials.</p></div>","PeriodicalId":17219,"journal":{"name":"Journal of Science: Advanced Materials and Devices","volume":null,"pages":null},"PeriodicalIF":6.7000,"publicationDate":"2024-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2468217924000315/pdfft?md5=bf1b6feab17d3eabebf3e9b9a69b5f2a&pid=1-s2.0-S2468217924000315-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Doping effects on the optoelectronic properties and the stability of Cs3Sb2I9: Density functional theory insights on photovoltaics and light-emitting devices\",\"authors\":\"Arthur Exner , Rogério Almeida Gouvêa , Ariadne Köche , Sherdil Khan , Jacqueline Ferreira Leite Santos , Marcos José Leite Santos\",\"doi\":\"10.1016/j.jsamd.2024.100700\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In this work, we address a knowledge gap regarding how cation and anion doping affect the stability and optoelectronic properties of Cs<sub>3</sub>Sb<sub>2</sub>I<sub>9</sub> perovskites. 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引用次数: 0
摘要
在这项研究中,我们填补了阳离子和阴离子掺杂如何影响铯锑碘包晶稳定性和光电特性的知识空白。我们采用密度泛函理论(DFT)研究了在 0D 六角形 P6/mmc 和 2D 三角形 P m1 CsSbI 多晶体中掺杂 Ag、In、Mo、Nb、Sc、Bi、Br 和 Cl 的结构。我们的研究结果表明,掺入 Sc、Bi 或 In 会导致负分解能。掺杂 Ag 或 In 会导致带隙减小,同时增强吸收,从而为 LED 和光伏应用提供有益的增强。掺杂钼和铌可促进较低能量下的 d-d 转变,这对于光发射应用也很重要。相反,卤素掺杂可在有效质量变化最小的情况下对带隙进行微调,同时通过晶格参数收缩产生更稳定的 Sb-X 键。此外,我们的分析表明,与二维结构相比,0D 多晶体更容易掺入掺杂剂,从而提高了稳定性。这项研究的结果为实验人员开发高效能源转换材料提供了重要的探索方向。
Doping effects on the optoelectronic properties and the stability of Cs3Sb2I9: Density functional theory insights on photovoltaics and light-emitting devices
In this work, we address a knowledge gap regarding how cation and anion doping affect the stability and optoelectronic properties of Cs3Sb2I9 perovskites. We have employed Density Functional Theory (DFT) to investigate structures doped with Ag, In, Mo, Nb, Sc, Bi, Br and Cl in both 0D hexagonal P63/mmc and 2D trigonal P m1 Cs3Sb2I9 polymorphs. Our results show that doping with either Sc, Bi, or In leads to negative decomposition energy and doping with Ag or In results in a reduced band gap while enhancing absorption, offering beneficial enhancements for LED and photovoltaic applications. Mo and Nb doping facilitate d-d transitions at lower energies, which is also significant for light emission applications. Conversely, halogen doping allows for fine-tuning the band gap with minimal changes in effective mass, accompanied by lattice parameter contraction, yielding more stable Sb-X bonds. Additionally, our analysis demonstrates that the 0D polymorph allows for easier dopant incorporation, leading to improved stability compared to the 2D structure. The results from this study offer important directions for experimentalists to explore in the development of efficient energy conversion materials.
期刊介绍:
In 1985, the Journal of Science was founded as a platform for publishing national and international research papers across various disciplines, including natural sciences, technology, social sciences, and humanities. Over the years, the journal has experienced remarkable growth in terms of quality, size, and scope. Today, it encompasses a diverse range of publications dedicated to academic research.
Considering the rapid expansion of materials science, we are pleased to introduce the Journal of Science: Advanced Materials and Devices. This new addition to our journal series offers researchers an exciting opportunity to publish their work on all aspects of materials science and technology within the esteemed Journal of Science.
With this development, we aim to revolutionize the way research in materials science is expressed and organized, further strengthening our commitment to promoting outstanding research across various scientific and technological fields.