{"title":"Strain-tuned structural, optoelectronic and dielectric properties of cubic MAPbI3 perovskite driven by SOC using first-principles theory","authors":"","doi":"10.1016/j.ssc.2024.115728","DOIUrl":null,"url":null,"abstract":"<div><div>In this report, we used first-principles density functional theory calculations to investigate the effect of compressive and tensile strains ranging from −6% to +6 % on the consideration of structural, optical, and electronic properties of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> (Methylammonium lead triiodide, hereafter MAPbI<sub>3</sub>) perovskite. At the R-point of electronic band structures, the unstrained planar CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> molecule exhibited a direct electronic bandgap of 1.6744 eV and 0.5187 eV without and with spin-orbit coupling (SOC) effect, respectively. Due to the SOC effect, the bandgap of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> perovskite increased as the tensile strains rose. On the contrary, the bandgap decreases with increasing compressive strains. The density of states (DOS) and projected density of states (PDOS)/total density of states (TDOS) described that the valence bands and the conduction bands of MAPbI<sub>3</sub> perovskite are controlled by I-p orbitals and Pb-p orbitals, respectively. The CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> perovskite also has strong absorption capabilities in the photon energy region of 2 eV–2.75 eV, as evidenced by the optical studies. The main peak of the dielectric function shifts toward the lower photon energies with increasing compressive strains (redshift effect). However, the dielectric function peaks were blue-shifted by incorporating the tensile strains. The study exposed that SOC significantly modifies the electronic band structure, leading to modifications in phenomena of the perovskite structure. Furthermore, SOC-induced changes in the dielectric response highlight its role in shaping the material's characteristics. This comprehensive investigation provided fundamental insights into the potential manipulation of MAPbI<sub>3</sub> perovskite for enhanced device performance in photovoltaic and optoelectronic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solid State Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0038109824003053","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
In this report, we used first-principles density functional theory calculations to investigate the effect of compressive and tensile strains ranging from −6% to +6 % on the consideration of structural, optical, and electronic properties of CH3NH3PbI3 (Methylammonium lead triiodide, hereafter MAPbI3) perovskite. At the R-point of electronic band structures, the unstrained planar CH3NH3PbI3 molecule exhibited a direct electronic bandgap of 1.6744 eV and 0.5187 eV without and with spin-orbit coupling (SOC) effect, respectively. Due to the SOC effect, the bandgap of CH3NH3PbI3 perovskite increased as the tensile strains rose. On the contrary, the bandgap decreases with increasing compressive strains. The density of states (DOS) and projected density of states (PDOS)/total density of states (TDOS) described that the valence bands and the conduction bands of MAPbI3 perovskite are controlled by I-p orbitals and Pb-p orbitals, respectively. The CH3NH3PbI3 perovskite also has strong absorption capabilities in the photon energy region of 2 eV–2.75 eV, as evidenced by the optical studies. The main peak of the dielectric function shifts toward the lower photon energies with increasing compressive strains (redshift effect). However, the dielectric function peaks were blue-shifted by incorporating the tensile strains. The study exposed that SOC significantly modifies the electronic band structure, leading to modifications in phenomena of the perovskite structure. Furthermore, SOC-induced changes in the dielectric response highlight its role in shaping the material's characteristics. This comprehensive investigation provided fundamental insights into the potential manipulation of MAPbI3 perovskite for enhanced device performance in photovoltaic and optoelectronic applications.
期刊介绍:
Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged.
A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions.
The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.