First principle studies of rubidium lead halides towards photovoltaic application

Nyayban, Anupriya; Panda, Subhasis; Chowdhury, Avijit; Sharma, B. Indrajit

doi:10.1016/j.mtcomm.2020.101190

Cited by 21 publications

(32 citation statements)

References 40 publications

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“…The CBM are mainly shifted to the higher energy region whereas no significant changes are observed in the VBM for all the structures. The similar nature of bandstructures calculated with PBE and TB-mBJ potentials are also observed for pristine RbPbI 3 [23], RbSnI 3 and RbGeI 3 [24]. The density of states (DOS) are also estimated to gain a brief understanding of the behavior of atomic orbitals into the electronic structures.…”

Section: B Electronic Propertiesmentioning

confidence: 59%

“…It is difficult to analyze the interband transitions exactly corresponding to the critical point as the large number of bands are involved for the orthorhombic system compared to the cubic one. Yet, it is interestingly observed from the absorption spectra for all the mixed systems that the absorption regions are widened as compared to that of pristine RbPbI 3 case [23] and this is expanded to both visible and ultraviolet regions. Therefore, Sn and Ge mixed systems show the ability to absorb the wide range of photon energy from the solar spectrum compared to the pristine RbPbI 3 [23].…”

Section: Optical Propertiesmentioning

confidence: 94%

“…All the first principle based calculations for 2 × 2 × 2 supercell of both RbPb 1-x Sn x I 3 and RbPb 1-x Ge x I 3 (where x = 0.25, 0.50 and 0.75) are performed using WIEN2k [34] within the full potential linearized augmented plane wave (FP-LAPW) method. The supercell is created from the optimized orthorohmbic RbPbI 3 [23] of NH 4 CdCl 3 type structure having P nma space group. Each supercell is relaxed and optimized.…”

Section: Methodsmentioning

confidence: 99%

“…PDOS for RbPb The similar behavior are also reported [29] for the mixed MAGe x Pb 1-x I 3 systems. Therefore, the hybrid states of Pb 2+ and Sn 2+ (Ge 2+ ) mainly determine the photovoltaic properties whereas it is determined by Pb 2+ states in pristine RbPbI 3 [23]. FIG.…”

Section: B Electronic Propertiesmentioning

confidence: 99%

“…In another study [20], CsSnI 3 is reported to have a direct energy bandgap (1.3 eV) and mobility as 400 cm −2 /Vs. However, very few studies are available for Rb-based inorganic perovskites [21][22][23][24].…”

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confidence: 99%

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The effect of B-site alloying on the electronic and opto-electronic properties of RbPbI3: A DFT study

Nyayban¹,

Panda²,

Chowdhury³

2022

Preprint

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Divalent cations mixed lead halide perovskites with enhanced performances, high stabilities, and reduced toxicity are requisite to make persistent progress in perovskite solar cells. However, the mixing strategy is not reported extensively in search of a lead reduced structure. Herein, we report the structural, electronic and optical properties of RbPb 1-x M x I 3 (where, M={Sn,Ge} and x={0.25, 0.50, 0.75}) by alloying the B-site with Sn and Ge, using the density functional theory. The formation enthalpy is estimated for all RbPb 1-x M x I 3 (with x= 0.25, 0.50, 0.75), which confirms stability for all the structures. The energy bandgap and density of states (DOS) have been thoroughly investigated. The energy bandgap decreases with the increasing Sn/Ge contents, the lowest bandgap of 1.850 eV is observed at x = 0.50 in the case of RbPb 1-x Ge x I 3 systems. Further, the effective masses and the binding energy of excitons and spectroscopic limited maximum efficiency (SLME) are also estimated for all the mixed systems. The exciton type is observed to change from Mott-Wannier to Frenkel type with increasing the contents of both Sn and Ge at the B-site. The maximum efficiency of 23% is achieved using an active layer containing an equal admixture of Sn/Ge and Pb. The estimated parameters of both the mixed systems are consistent with the available literature of similar types.

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Section: B Electronic Propertiesmentioning

confidence: 59%

Section: Optical Propertiesmentioning

confidence: 94%

Section: Methodsmentioning

confidence: 99%

Section: B Electronic Propertiesmentioning

confidence: 99%

mentioning

confidence: 99%

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The effect of B-site alloying on the electronic and opto-electronic properties of RbPbI3: A DFT study

Nyayban¹,

Panda²,

Chowdhury³

2022

Preprint

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A Deep Analysis and Enhancing Photovoltaic Performance Above 31% with New Inorganic RbPbI₃‐Based Perovskite Solar Cells via DFT and SCAPS‐1D

Rahman,

Harun‐Or‐Rashid,

Islam

et al. 2024

Advcd Theory and Sims

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The inimitable structural, electronic, and optical properties of inorganic cubic rubidium‐lead‐halide perovskite have obtained significant attention. In this research, novel rubidium‐lead‐iodide (RbPbI3)‐based perovskite solar cells incorporating Tin Sulfide (SnS2) is investigated as an efficient buffer layer, utilizing both Density Functional Theory (DFT) calculations and SCAPS‐1D simulator. Primarily, DFT is used to compute the bandgap, partial density of states (PDOS), and optical properties of the RbPbI3 absorber, which are then applied in the SCAPS‐1D simulator. An optimized Al/FTO/SnS2/RbPbI3/Au device is systematically studied. Additionally, the effect of various influencing factors are investigated such as layer bulk defect density, interface defect density, doping concentration, and thickness. The highest power conversion efficiency (PCE) of 31.11% is achieved for the SnS2 Electron Transport Layer (ETL), with a JSC of 32.47 mA cm−2, VOC of 1.10 V, and FF of 87.14% for the Al/FTO/SnS2/RbPbI3/Au structure. Characteristics of quantum efficiency (QE) are also analyzed. Therefore, SnS2 ETL demonstrates the robust potential for utilization in high‐performance photovoltaic cells based on RbPbI3 perovskite.

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A First Principle Study of Structural Properties of KXxI1−X (X = Cl, Br and X = 0.00, 0.25, 0.50, 0.75, and 1.00)

Majumdar

Kaur²,

Munjal

2022

Lecture Notes in Mechanical Engineering

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First principle studies of rubidium lead halides towards photovoltaic application

Cited by 21 publications

References 40 publications

The effect of B-site alloying on the electronic and opto-electronic properties of RbPbI3: A DFT study

The effect of B-site alloying on the electronic and opto-electronic properties of RbPbI3: A DFT study

A Deep Analysis and Enhancing Photovoltaic Performance Above 31% with New Inorganic RbPbI₃‐Based Perovskite Solar Cells via DFT and SCAPS‐1D

A First Principle Study of Structural Properties of KXxI1−X (X = Cl, Br and X = 0.00, 0.25, 0.50, 0.75, and 1.00)

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First principle studies of rubidium lead halides towards photovoltaic application

Cited by 21 publications

References 40 publications

The effect of B-site alloying on the electronic and opto-electronic properties of RbPbI3: A DFT study

The effect of B-site alloying on the electronic and opto-electronic properties of RbPbI3: A DFT study

A Deep Analysis and Enhancing Photovoltaic Performance Above 31% with New Inorganic RbPbI3‐Based Perovskite Solar Cells via DFT and SCAPS‐1D

A First Principle Study of Structural Properties of KXxI1−X (X = Cl, Br and X = 0.00, 0.25, 0.50, 0.75, and 1.00)

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A Deep Analysis and Enhancing Photovoltaic Performance Above 31% with New Inorganic RbPbI₃‐Based Perovskite Solar Cells via DFT and SCAPS‐1D