Electronic and optical properties of two propounded compound in photovoltaic applications, CsPbI3 and CH3NH3PbI3: By DFT

Absorbance Optical Properties Calculation of ABX3 (A = Cs, Li; B = Pb; X = I, Br, Cl) Cubic Phase Using Density Functional Theory (DFT) Method

“…Density Functional Theory (DFT) is one of the most commonly used methods for studying material properties in solid-state science. DFT was used to analyze perovskite materials' structure, electronic and optical properties [7]. Therefore, theoretical research on the electronic, structural, and optical properties of perovskite materials is essential to thoroughly understand this type of material.…”

Electronic and optical properties of orthorhombic (CH3NH3)BX3 (B = Sn, Pb; X = F, Cl, Br, I) perovskites: a first-principles investigation

“…While studies of some individual perovskites of those or others that contain a mixture of two halogens can be found in scattered literature, a comprehensive comparison between the perovskites in this class is yet available to reveal trends in their physical properties with various halogen and/or metal substitutions. In contrast to the rich available data for the cubic phase of this halide perovskite family which has been published in the literatures, 5,12,15,16,[18][19][20][21][22][23][24][25][26][27][28][29][30][31] only a few computational studies focus on the orthorhombic phase of (MA)PbI 3 and (MA)SnX 3 (X ¼ Cl, Br, and I). 1,17,32,33 As an example, Table 2 lists our optimized atomic fractional coordinates of MAPbI 3 in comparison with the reported structures in Materials Project, 39 while the optimized atomic coordinates of the rest of the seven structures of (MA)BX 3 are provided in Tables S1-S7 of the ESI.…”

“…12 In the literature, the electronic and optical properties of the high-temperature cubic phase (MA)BX 3 (B ¼ Sn, Pb; X ¼ Cl, Br, I) were widely studied both by computational calculations and experimental measurements. 5,[15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31] However, few studies look into these perovskites in their low-temperature phases, particularly the orthorhombic phase. One possible reason lies in the fact that many of these structures may only be stable at very low temperatures.…”

Studies on Optoelectronic and Transport Properties of XSnBr3 (X = Rb/Cs): A DFT Insight

“…They have been found to have excellent applications in electrical, optoelectronic, and thermoelectric transmission. One of the most significant perovskites is the organic-inorganic hybrid CH 3 NH 3 PbI 3 , which has wide absorption, high mobility, and other advantageous thermoelectric and optoelectronic properties [13][14][15]. There have been a few notable constraints, such as lead's growing toxicity, which is unfavorable because of environmental considerations.…”