Theoretical Investigation of CsBX3 (B = Pb, Sn; X = I, Br, Cl) Using Tran–Blaha Modified Becke–Johnson Approximation for Flexible Photoresponsive Memristors,Advanced Theory and Simulations

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Theoretical Investigation of CsBX3 (B = Pb, Sn; X = I, Br, Cl) Using Tran–Blaha Modified Becke–Johnson Approximation for Flexible Photoresponsive Memristors
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2021-05-29 , DOI: 10.1002/adts.202100011
Ejaz Ahmad Khera ₁ , Hafeez Ullah ₁ , Muhammad Imran ₂ , R. M. Arif Khalil ₃ , Fayyaz Hussain ₃ , Hassan Algadi _{4,

5}

Affiliation

The structural, elastic, charge conduction and photoresponsive properties of halide perovskites, i.e., CsBX₃ (B = Pb, Sn; X = I, Br, Cl) are investigated using the full potential-linearized augmented plane wave (FP-LAPW) method in the frame work of density functional theory (DFT). Perdew Burke Ernzerhof (PBE) functional belonging to the generalized-gradient approximation (GGA) is implemented. For the better estimation of electronic parameters, the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential is employed. The elastic parameters such as bulk modulus, shear modulus, Young's modulus, the Pugh's ratio, anisotropy factor, Poisson's coefficient, and melting temperature (T_m) are estimated within Voigt-Ruess-Hill approximations. The energy band structure results, total density of states (TDOS), partial density of states (PDOS) outcomes, and isosurface charge density contour plots disclose that Sn²⁺and I¹⁻ are more appropriate divalent cation and anion respectively, among all studied composites especially for the application of photoresponsive resistive random access memory (RRAM) devices. Moreover, partial density of states (PDOS) outcomes depict that conduction band formation is consequence of hybridization of electrons from p-orbitals of divalent cations, i.e., Pb, Sn and I/Br/Cl halogen anions. Besides, regarding charge conduction Sn-based composites offer minimal energy bandgap as compared to Pb-based composites. The energy bandgap order for Sn-based compounds is found as CsSnI₃> CsSnBr₃> CsSnCl_3. The optical analysis renders that CsSnI₃ have the capability to absorb a wide range of ultraviolet (UV), visible and infrared (IR) electromagnetic incident radiations thus, make it much suitable material for optoelectronic memristors and associated applications.

中文翻译：

CsBX3 (B = Pb, Sn; X = I, Br, Cl) 使用柔性光响应忆阻器的 Tran-Blaha 修正 Becke-Johnson 近似的理论研究

使用全电位线性化增强平面波 (FP-LAPW) 方法研究卤化物钙钛矿，即 CsBX ₃ (B = Pb, Sn; X = I, Br, Cl)的结构、弹性、电荷传导和光响应特性在密度泛函理论（DFT）的框架中。实现了属于广义梯度近似 (GGA) 的 Perdew Burke Ernzerhof (PBE) 函数。为了更好地估计电子参数，采用了 Tran-Blaha 修正的 Becke-Johnson (TB-mBJ) 势。弹性参数，例如体积模量、剪切模量、杨氏模量、Pugh 比、各向异性因子、泊松系数和熔化温度 ( T _m) 在 Voigt-Ruess-Hill 近似值内估计。能带结构结果、总态密度 (TDOS)、部分态密度 (PDOS) 结果和等值面电荷密度等值线图表明，在所有研究中，Sn ²⁺和 I ^1-分别是更合适的二价阳离子和阴离子复合材料特别适用于光响应电阻随机存取存储器 (RRAM) 设备的应用。此外，部分态密度 (PDOS) 结果表明导带形成是来自p的电子杂化的结果- 二价阳离子的轨道，即 Pb、Sn 和 I/Br/Cl 卤素阴离子。此外，在电荷传导方面，与 Pb 基复合材料相比，Sn 基复合材料提供了最小的能带隙。Sn 基化合物的能带隙顺序为 CsSnI ₃ > CsSnBr ₃ > CsSnCl _3。光学分析表明 CsSnI ₃具有吸收宽范围的紫外线 (UV)、可见光和红外线 (IR) 电磁入射的能力因此，辐射使其成为光电忆阻器和相关应用的非常合适的材料。

更新日期：2021-07-14

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