CsSnI3 is considered to be a viable alternative to lead (Pb)-based perovskite solar cells (PSCs) due to its suitable optoelectronic properties. The photovoltaic (PV) potential of CsSnI3 has not yet been fully explored due to its inherent difficulties in realizing defect-free device construction owing to the nonoptimized alignment of the electron transport layer (ETL), hole transport layer (HTL), efficient device architecture, and stability issues. In this work, initially, the structural, optical, and electronic properties of the CsSnI3 perovskite absorber layer were evaluated using the CASTEP program within the framework of the density functional theory (DFT) approach. The band structure analysis revealed that CsSnI3 is a direct band gap semiconductor with a band gap of 0.95 eV, whose band edges are dominated by Sn 5s/5p electrons After performing the DFT analysis, we investigated the PV performance of a variety of CsSnI3-based solar cell configurations utilizing a one-dimensional solar cell capacitance simulator (SCAPS-1D) with different competent ETLs such as IGZO, WS2, CeO2, TiO2, ZnO, PCBM, and C60. Simulation results revealed that the device architecture comprising ITO/ETL/CsSnI3/CuI/Au exhibited better photoconversion efficiency among more than 70 different configurations. The effect of the variation in the absorber, ETL, and HTL thickness on PV performance was analyzed for the above-mentioned configuration thoroughly. Additionally, the impact of series and shunt resistance, operating temperature, capacitance, Mott–Schottky, generation, and recombination rate on the six superior configurations were evaluated. The J–V characteristics and the quantum efficiency plots for these devices are systematically investigated for in-depth analysis. Consequently, this extensive simulation with validation results established the true potential of CsSnI3 absorber with suitable ETLs including ZnO, IGZO, WS2, PCBM, CeO2, and C60 ETLs and CuI as HTL, paving a constructive research path for the photovoltaic industry to fabricate cost-effective, high-efficiency, and nontoxic CsSnI3 PSCs.

https://pubs.acs.org/doi/pdf/10.1021/acsomega.3c00306

Deep Insights into the Coupled Optoelectronic and Photovoltaic Analysis of Lead-Free CsSnI3 Perovskite-Based Solar Cell Using DFT Calculations and SCAPS-1D Simulations

Abstract The phase equilibria of the Al-Ge-Mg ternary phase diagram were experimentally studied at the temperatures of 250, 300, 400 and 450 °C. The ternary phase τ (Al 2 Ge 2 Mg) suggested by the earlier structural study was found to be stable at all temperatures studied. Detailed study of the phase equilibria containing the τ (Al 2 Ge 2 Mg) phase in the ternary system have been carried out. The average composition of this phase was found to be 36 at.% Al-36 at.% Ge–Mg. In contrast to the previously published binary Ge–Mg phase diagram, the solubility of Mg in Ge was found to be within a few atomic percent. It was also found that GeMg 2 intermetallic phase dissolves only small amount of Al but there is significant nonstoichiometricity with respect to the Ge/Mg ratio especially for lower annealing temperatures. 

/pdf/experimental-study-of-the-ternary-phase-diagram-al-ge-mg-1brtk3ry.pdf

Experimental Study of the Ternary Phase Diagram Al–Ge–Mg

Intermetallic compounds with CaAl2Si2-type structure have been studied extensively due to their exciting set of physical properties. Among various alumo-germanides, MgAl2Ge2 is the new representative of CaAl2Si2-type structures. Our previous study explores the structural aspects, mechanical behaviors and electronic features of intermetallic MgAl2Ge2. The present work discloses the results of optoelectronic, thermodynamic and vibrational properties of MgAl2Ge2 via density functional theory-based investigations. The band structure calculations suggest that MgAl2Ge2 possesses slight electronic anisotropy and the compound is metallic. The Fermi surface topology reveals that both electron- and hole-like sheets are present in MgAl2Ge2. The electron charge density map indicates toward the dominance of covalent bonding in MgAl2Ge2. The optical parameters are found to be independent of the state of the polarization of incident electric field. The large value of the reflectivity in the visible-to-ultraviolet region up to ~ 15 eV suggests that MgAl2Ge2 might be a good candidate as coating material to avoid solar heating. The thermodynamic properties have been calculated using the quasi-harmonic Debye approximation. We have found indications of lattice instability at the Brillouin zone boundary in the trigonal $$P\overline{3}m1$$
 phase from the phonon dispersion curves. However, the compound might be stable at elevated temperature and as a function of pressure. All the theoretical findings herein have been compared with the reported results (where available). Various implications of our results have been discussed in detail.

/pdf/optoelectronic-thermodynamic-and-vibrational-properties-of-8lbhnjk1j7.pdf

M. A. Helal

Papers

Optoelectronic, thermodynamic and vibrational properties of intermetallic MgAl2Ge2: a first-principles study