Strain-tuned structural, optoelectronic and dielectric properties of cubic MAPbI3 perovskite driven by SOC using first-principles theory

IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Solid State Communications Pub Date : 2024-10-18 DOI:10.1016/j.ssc.2024.115728
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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.
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利用第一原理理论研究 SOC 驱动的立方 MAPbI3 包晶的应变调整结构、光电和介电特性
在本报告中,我们利用第一原理密度泛函理论计算研究了-6%到+6%的压缩和拉伸应变对CH3NH3PbI3(甲基三碘化铅,以下简称MAPbI3)包晶的结构、光学和电子特性的影响。在电子带结构的 R 点,未受约束的平面 CH3NH3PbI3 分子在无自旋轨道耦合(SOC)效应和有自旋轨道耦合(SOC)效应时的直接电子带隙分别为 1.6744 eV 和 0.5187 eV。由于自旋轨道耦合效应,CH3NH3PbI3 包晶的带隙随着拉伸应变的增加而增大。相反,带隙随着压缩应变的增加而减小。状态密度(DOS)和投影状态密度(PDOS)/总状态密度(TDOS)表明,MAPbI3 包晶的价带和导带分别由 I-p 轨道和 Pb-p 轨道控制。光学研究证明,CH3NH3PbI3 包晶在 2 eV-2.75 eV 的光子能量区具有很强的吸收能力。随着压缩应变的增加,介电函数的主峰向较低的光子能量移动(红移效应)。然而,在加入拉伸应变后,介电函数峰值发生了蓝移。研究表明,SOC 显著改变了电子能带结构,从而导致了包晶结构现象的改变。此外,SOC 引起的介电响应变化突出了它在塑造材料特性方面的作用。这项全面的研究为潜在操纵 MAPbI3 包晶提高光伏和光电应用中的器件性能提供了基本见解。
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来源期刊
Solid State Communications
Solid State Communications 物理-物理:凝聚态物理
CiteScore
3.40
自引率
4.80%
发文量
287
审稿时长
51 days
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.
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