{"title":"ABI3(A = Rb、Cs;B = Ca、Sr)包晶在静水压力下从间接带隙转变为直接带隙,用于光伏和光电应用:DFT 研究","authors":"","doi":"10.1016/j.physb.2024.416538","DOIUrl":null,"url":null,"abstract":"<div><div>The objective of this study is to enhance the utilization of ABI<sub>3</sub> (A = Rb, Cs; B = Ca, Sr) metal-halide perovskites in multiple forms of technological applications by investigating their structural, electronic, optical, and mechanical characteristics using the ab initio method. At ambient pressure, the geometry-optimized lattice constants for RbCaI<sub>3</sub>, RbSrI<sub>3</sub>, CsCaI<sub>3</sub>, and CsSrI<sub>3</sub> are 6.19 Å, 6.45 Å, 6.22 Å, and 6.47 Å, respectively, consistent with prior research. Additionally, a significant decrease in lattice parameters and bond length is observed, which leads to increased levels of atomic interactions. Pressure narrows the band gap from the ultraviolet-to-visible region. This phenomenon promotes the transfer of electrons from the valence-to-conduction band, hence improving the performance of optoelectronic devices. Furthermore, a shift from an indirect to a direct band gap is induced by the application of pressure, which improves the material's suitability for photovoltaic applications. The covalent and ionic nature of Ca/Sr-I and Rb/Cs-I under pressure and without pressure conditions was determined using the charge density maps. Enhanced pressure significantly boosts optical absorption and conductivity in the visible spectrum, implying substantial potential for improving the efficacy of perovskite solar cells and photonic devices. Additionally, applied pressure significantly influences the mechanical properties of the entitled perovskites, leading to higher ductility and anisotropy. As a whole, this study offers insights into the scientific applications of non-toxic perovskites in different pressure environments.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Indirect to direct band gap transition of ABI3 (A = Rb, Cs; B = Ca, Sr) perovskites under hydrostatic pressure for photovoltaic and optoelectronic applications: A DFT study\",\"authors\":\"\",\"doi\":\"10.1016/j.physb.2024.416538\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The objective of this study is to enhance the utilization of ABI<sub>3</sub> (A = Rb, Cs; B = Ca, Sr) metal-halide perovskites in multiple forms of technological applications by investigating their structural, electronic, optical, and mechanical characteristics using the ab initio method. At ambient pressure, the geometry-optimized lattice constants for RbCaI<sub>3</sub>, RbSrI<sub>3</sub>, CsCaI<sub>3</sub>, and CsSrI<sub>3</sub> are 6.19 Å, 6.45 Å, 6.22 Å, and 6.47 Å, respectively, consistent with prior research. Additionally, a significant decrease in lattice parameters and bond length is observed, which leads to increased levels of atomic interactions. Pressure narrows the band gap from the ultraviolet-to-visible region. This phenomenon promotes the transfer of electrons from the valence-to-conduction band, hence improving the performance of optoelectronic devices. Furthermore, a shift from an indirect to a direct band gap is induced by the application of pressure, which improves the material's suitability for photovoltaic applications. The covalent and ionic nature of Ca/Sr-I and Rb/Cs-I under pressure and without pressure conditions was determined using the charge density maps. Enhanced pressure significantly boosts optical absorption and conductivity in the visible spectrum, implying substantial potential for improving the efficacy of perovskite solar cells and photonic devices. Additionally, applied pressure significantly influences the mechanical properties of the entitled perovskites, leading to higher ductility and anisotropy. As a whole, this study offers insights into the scientific applications of non-toxic perovskites in different pressure environments.</div></div>\",\"PeriodicalId\":20116,\"journal\":{\"name\":\"Physica B-condensed Matter\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-09-21\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physica B-condensed Matter\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0921452624008792\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica B-condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0921452624008792","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
摘要
本研究的目的是通过使用 ab initio 方法研究 ABI3(A = Rb、Cs;B = Ca、Sr)金属卤化物包晶的结构、电子、光学和机械特性,从而提高其在多种技术应用中的利用率。在常压下,RbCaI3、RbSrI3、CsCaI3 和 CsSrI3 的几何优化晶格常数分别为 6.19 Å、6.45 Å、6.22 Å 和 6.47 Å,与之前的研究结果一致。此外,还观察到晶格参数和键长明显减少,从而导致原子相互作用水平增加。压力缩小了从紫外区到可见区的带隙。这一现象促进了电子从价带向导带的转移,从而提高了光电设备的性能。此外,施加压力会使带隙从间接带隙转变为直接带隙,从而提高材料在光伏应用中的适用性。利用电荷密度图确定了 Ca/Sr-I 和 Rb/Cs-I 在有压和无压条件下的共价和离子性质。增强的压力大大提高了可见光谱的光吸收和电导率,这意味着在提高包晶体太阳能电池和光子器件的功效方面具有巨大的潜力。此外,施加的压力还能极大地影响有权利的包晶石的机械性能,从而提高延展性和各向异性。总之,这项研究为无毒包晶石在不同压力环境下的科学应用提供了启示。
Indirect to direct band gap transition of ABI3 (A = Rb, Cs; B = Ca, Sr) perovskites under hydrostatic pressure for photovoltaic and optoelectronic applications: A DFT study
The objective of this study is to enhance the utilization of ABI3 (A = Rb, Cs; B = Ca, Sr) metal-halide perovskites in multiple forms of technological applications by investigating their structural, electronic, optical, and mechanical characteristics using the ab initio method. At ambient pressure, the geometry-optimized lattice constants for RbCaI3, RbSrI3, CsCaI3, and CsSrI3 are 6.19 Å, 6.45 Å, 6.22 Å, and 6.47 Å, respectively, consistent with prior research. Additionally, a significant decrease in lattice parameters and bond length is observed, which leads to increased levels of atomic interactions. Pressure narrows the band gap from the ultraviolet-to-visible region. This phenomenon promotes the transfer of electrons from the valence-to-conduction band, hence improving the performance of optoelectronic devices. Furthermore, a shift from an indirect to a direct band gap is induced by the application of pressure, which improves the material's suitability for photovoltaic applications. The covalent and ionic nature of Ca/Sr-I and Rb/Cs-I under pressure and without pressure conditions was determined using the charge density maps. Enhanced pressure significantly boosts optical absorption and conductivity in the visible spectrum, implying substantial potential for improving the efficacy of perovskite solar cells and photonic devices. Additionally, applied pressure significantly influences the mechanical properties of the entitled perovskites, leading to higher ductility and anisotropy. As a whole, this study offers insights into the scientific applications of non-toxic perovskites in different pressure environments.
期刊介绍:
Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work.
Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas:
-Magnetism
-Materials physics
-Nanostructures and nanomaterials
-Optics and optical materials
-Quantum materials
-Semiconductors
-Strongly correlated systems
-Superconductivity
-Surfaces and interfaces