论文标题

Rashba和Dresselhaus效果在掺杂的甲基铵铅卤化物perovskite mapbi $ _3 $

Rashba and Dresselhaus effects in doped methylammonium lead halide perovskite MAPbI$_3$

论文作者

Arya, Megha, Bhumla, Preeti, Sheoran, Sajjan, Suraj, Bhattacharya, S

论文摘要

无机有机铅卤化物钙钛矿,尤其是甲基铵铅卤化物(Mapbi $ _3 $)钙钛矿,被认为是光电子和旋转型的有前途的材料。但是,在空气和水分下的铅毒性和不稳定性限制了其实际用途。因此,必须通过替代适当的替代方案来降低铅范围。在这里,我们用立方mapbi $ _3 $替代SN和GE,并通过采用基于先进的第一原理方法,即半局部和杂交功能(HSE06)和梯度近似(PBE)(PBE)组合(与Spinitiment Spinec)组合(pec)(pbe)COUD(HSE06),比较了混合钙化的各种特性,即密度功能理论(DFT)。我们主要研究Rashba-dresselhaus(RD)效应,该效应在这里发生,由于两种主要机制破坏了反转对称性,即静态和动态,并且存在有助于重要SOC的重元素。我们发现,用于混合钙钛矿的传导带(CBM)和价带最大值(VBM)中的不可忽略的自旋分解效应。为了深入了解观察到的自旋分解,分析了自旋纹理并计算RashBA系数。我们发现,除了在原始化合物中观察到的通常的Rashba效应外,Dresselhaus效应还发挥了替代的杂种作用。我们还观察到,可以在应用单轴菌株($ \ pm5 \%$)时基本调整Rashba旋转分解的强度。另外,我们注意到某些杂种在机械上稳定且延性。因此,这些杂种钙钛矿可能对基于钙钛矿的旋转器应用有效。

Inorganic-organic lead halide perovskites, particularly methylammonium lead halide (MAPbI$_3$) perovskite, is perceived to be a promising material for optoelectronics and spintronics. However, lead toxicity and instability under air and moisture restrict its practical uses. Hence, it is essential to reduce lead extent by substituting appropriate alternatives. Here, we substitute Sn and Ge in cubic MAPbI$_3$ and compare various properties of hybrid perovskites by employing state-of-the-art first-principles-based methodologies, viz., density functional theory (DFT) with semilocal and hybrid functional (HSE06) and generalized gradient approximation (PBE) combined with spin-orbit coupling (SOC). We mainly study the Rashba-Dresselhaus (RD) effect, which occurs here due to two major mechanisms breaking inversion symmetry, i.e., static and dynamic, and the presence of heavy elements contributing to significant SOC. We find non-negligible spin-splitting effects in the conduction band minimum (CBm) and valence band maximum (VBM) for hybrid perovskites. For a deeper understanding of the observed spin-splitting, the spin textures are analyzed and Rashba coefficients are calculated. We find that Dresselhaus effect comes into play in substituted hybrids in addition to the usual Rashba effect observed in pristine compound. We also observe that the strength of Rashba spin-splitting can be substantially tuned on application of uniaxial strain ($\pm5\%$). Also, we notice that some of the hybrids are mechanically stable and ductile. Hence these hybrid perovskites can prove to be potent for perovskite-based spintronic applications.

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