Absorbance Optical Properties Calculation of ABX3 (A = Cs, Li; B = Pb; X = I, Br, Cl) Cubic Phase Using Density Functional Theory (DFT) Method
Abstract
Organic-inorganic perovskite is attracting much attention because it can be used for optoelectronic applications, such as solar cells and energy storage materials. In this study, we calculated the absorbance optical properties of perovskite ABX3 (A = Cs, Li; B = Pb; X = I, Br, Cl) in the cubic phase using DFT, one of the most common methods for analyzing the optical properties of materials. These studies were undertaken to determine the optical absorbance properties of the ABX3 perovskite as a potential for optoelectronic applications. The calculation was initiated by finding the optimization of pseudopotential and k_point, and pseudopotential GGA-PBE and k_point 8 x 8 x 8 are used as parameters to calculate absorbance optical properties. The absorbance calculation results are at a wavelength of 305.59 nm with a bandgap of 1.7608 eV for CsPbBr3, 380.78 nm with a bandgap of 2.27 eV for CsPbCl3, 301.86 nm with a bandgap of 1.35 eV for CsPbI3, 225.04 nm with a bandgap of 1.72 eV for LiPbBr3, 201.25 nm with a bandgap of 1.55 eV for LiPbCl3, and 211.58 nm with a bandgap of 1.24 eV for LiPbI3. These results indicate that ABX3 (A = Cs, Li; B = Pb; X = I, Br, Cl) has a good absorbance ability. These properties make ABX3 a potential material for optoelectronic applications.
Keywords: absorbance, optical properties, ABX3, cubic phase, DFT
References
[1] Ch P, Pbi NH, Saraswati EM, Addini D, Permatasari FA, Aimon AH. Studi awal impedansi elektrokimia lapisan tipis. 2015. pp. 124–8.
[2] Lang L, Yang JH, Liu HR, Xiang HJ, Gong XG. First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites. Phys Lett A. 2014;378(3):290–3.
[3] Jin H, Im J, Freeman AJ. Topological insulator phase in halide perovskite structures. Phys Rev B Condens Matter Mater Phys. 2012;86(12):121102.
[4] Takahashi Y, Obara R, Lin ZZ, Takahashi Y, Naito T, Inabe T, et al. Charge-transport in tin-iodide perovskite CH3NH3SnI3: origin of high conductivity. Dalton Trans. 2011 May;40(20):5563–8.
[5] A. Swarnkar, A.R. Marshall, E.M. Sanehira, et al., “Quantum dot–induced phasestabilization of a-CsPbI3perovskitefor high-efficiency photovoltaics.,” Science. vol. 354, no. 6308, pp. 92 LP—- 95, 2016.
[6] Barnes TA, Kurth T, Carrier P, Wichmann N, Prendergast D, Kent PR, et al. Improved treatment of exact exchange in quantum ESPRESSO. Comput Phys Commun. 2017;214:52–8.
[7] Afsari M, Boochani A, Shirdel F. Electronic and optical properties of two propounded compound in photovoltaic applications, CsPbI3 and CH3NH3PbI3: by DFT. Optik (Stuttg). 2019;199:163360.
[8] Kim YC, Jeong HJ, Kim ST, Song YH, Kim BY, Kim JP, et al. Luminescent down-shifting CsPbBr3 perovskite nanocrystals for flexible Cu(In,Ga)Se2 solar cells. Nanoscale. 2020 Jan;12(2):558–62.
[9] Pandey N, Kumar A, Chakrabarti S. Investigation of the structural, electronic, and optical properties of Mn-doped CsPbCl3: theory and experiment. RSC Adv. 2019 Sep;9(51):29556–65.
[10] Szeremeta J, Antoniak MA, Wawrzyńczyk D, Nyk M, Samoć M. The two-photon absorption cross-section studies of CsPbX3 (X = I, Br, Cl) nanocrystals. Nanomaterials (Basel). 2020 May;10(6):1–12.
[11] Jing H, Sa R, Xu G. Tuning electronic and optical properties of CsPbI3 by applying strain: A first-principles theoretical study. Chem Phys Lett. 2019;732( July):4–7.
[12] Belabbas M, Marbouh N, Arbouche O, Hussain A. Optoelectronic properties of the novel perovskite materials LiPb(Cl:Br:I)3 for enhanced hydrogen production by visible photo-catalytic activity: Theoretical prediction based on empirical formulae and DFT. Int J Hydrogen Energy. 2020;45(58):33466–77.
[13] Bourachid I, Caid M, Cheref O, Rached D, Heireche H, Abidri B, et al. Insight into the structural, electronic, mechanical and optical properties of inorganic lead bromide perovskite APbBr3 (A = Li, Na, K, Rb, and Cs). Computational Condensed Matter. 2020;24:e00478.