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A DFT study on the stability and optoelectronic properties of Pb/Sn/Ge-based MA2B(SCN)2I2 perovskites

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Boosting perovskite nanomorphology and charge transport properties via a functional D–π-A organic layer at the absorber/hole transporter interface

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Density functionl theory study of Cs2InAgCl(6-x)Brx (x = 0–3) halide double-perovskites

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Theoretical study of the structural, electronic, mechanical, and optical of transition metal (mn, co, and ni) doped FrGeI3 perovskites

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Partial Replacement of Dimethylformamide with Less Toxic Solvents in the Fabrication Process of Mixed-Halide Perovskite Films

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DFT Investigations of Non‐Toxic Perovskites RbZnX3 (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Suitable Optoelectronic Applications

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Exploring the Physical Properties of Novel Inorganic Perovskite AMgBr3 (A = Ga, Na, Tl)

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A Computational Study of the Structural, Optoelectronic, and Thermoelectric Properties of Rb2BiAuX6 (X = Cl, Br) Halide Double Perovskites

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Crystal growth, structural phase transitions and optical gap evolution of FAPb(Br1-xClx)3 hybrid perovskites (FA: formamidinium ion, CH(NH2)2+)

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Optical properties of SnX (X=S,Se): Insight from independent particle approximation and Bethe Salpeter equation

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Electronic and optical properties of double perovskites Ba2−xSrxBiSbO6 (x = 0, 1)

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First-principles calculations to investigate the impact of hydrostatic pressure on the physical properties of LiXCl3 (X = Be, Mg) chloroperovskites: An insight for optoelectronics application

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Accelerated screening of functional atomic impurities in halide perovskites using high-throughput computations and machine learning

Arun Mannodi-Kanakkithodi and Maria K. Y. Chan

J Mater Sci, 2022, 57, 10736
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Exploring the structural properties and the optoelectronic features of RbPbX3 (X = Cl, F) perovskite crystals for solar cells solicitations: Showcasing the DFT predictions.

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Investigating the Physical Characteristics of Halide Double Perovskites X2LiSbI6 (X = K, Cs): A First-Principles Approach

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Advances in Methylammonium Lead Halide Perovskites Synthesis, Structural, Optical, and Photovoltaic Insights

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Ionic-liquid induced enhanced performance of perovskite light-emitting diodes

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First-principles insights into X2MgS4 (X= Pm, Pr) spinels for energy harvesting and spintronic applications

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Structural and optoelectronic properties of the Cs2InMCl6 (M: Sb, Bi, Ag) double perovskite compounds: A first-principles study

Mojtaba Mahmoudzadeh Pirvahshi, Morteza Izadifard and Mohammad Ebrahim Ghazi

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Structural, electronic and optoelectronic properties of asymmetric organic ligands in Dion-Jacobson phase perovskites

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Removal of Pb(II) ions by cellulose modified-LaFeO3 sorbents from different biomasses

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Dual interfacial H-bonding-enhanced deep-blue hybrid copper–iodide LEDs

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A first principal study of the electronic, optic and thermoelectric properties of double perovskite K2CuRhX6 (X = Cl or I)

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Opt Quant Electron, 2023, 55
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Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd3XY (X = Ga, In and Y = B, N)

Muskan Nabi and Dinesh C. Gupta

Int J of Quantum Chemistry, 2020, 120
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Magnetic, optoelectronic, and thermoelectric characteristics of Ln2MnSe4 (Ln = Yb, Lu) spinel chalcogenides: A DFT investigation

Muhammad Sameeullah, Mudassir Ishfaq, Shatha A. Aldaghfag, Nasarullah, Muhammad Yaseen, Mubashir Nazar and A. Dahshan

Journal of Solid State Chemistry, 2023, 326, 124238
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Investigation of Physical Properties of NaBaX3 (X = Cl, Br, and I) Cubic Perovskites Using First-Principles Density-Functional Theory

Md. Bayjid Hossain Parosh, Nusrat Jahan Nisha, Mohshina Binte Mansur, Istiak Ahmed Ovi, A. M. Quraishi and Md. Rasidul Islam

Braz J Phys, 2025, 55
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Investigation of structural, mechanical, electronic, optical, and thermodynamic properties of AXI3 (A = Li, Na; X = Ca, Sr, and Ba) halide perovskites for emerging energy technologies: A DFT study

Md. Tanvir Hossain, Tasmi Akter, Jahirul Islam, Md. Al-Amin Bhuiyan Shuvo, Kamal Hossain and Md. Adil Hossain

Materials Science in Semiconductor Processing, 2025, 188, 109235
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Physical characteristics of X2NaMoBr6 (X= K, Rb): A DFT study

Nasarullah, Muhammad Yaseen, Shatha A. Aldaghfag, Muhammad Zahid and Misbah

Materials Science in Semiconductor Processing, 2022, 147, 106760
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Design rules for defect-free 3D perovskite-perovskite interfaces

Sundheep R and Ankit Jain

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Lattice distortion-driven band gap engineering and enhanced electrocatalytic activity of Mn-substituted nanostructured SrTiO3 materials: A comprehensive investigation

Savithri Mylsamy, Smagul Karazhanov and Balakumar Subramanian

Chemosphere, 2024, 346, 140577
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A comprehensive DFT investigation of inorganic halide perovskites GaXCl3 (X = Ca, Sr, and Ba) for optoelectronics application

Md. Tanvir Hossain, Md Mehidi Hasan, Fatema-Tuz Zahra, Samuchsash Swargo, Reaz Al-Arefeen Dhroobo, Md. Robbel Al Amin, F.M.A. Sieam, Srijani Talukder Disha and Md. Rasidul Islam

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First-Principles Study on Stability and Photoelectrical Properties of Hybrid Perovskite Systems FA2BBr4–xIx (B = Pb, Sn, Ge; x = 0, 1, 2, 3, 4)

Na Li, Qianya Ma, Yuanyuan Zhao and Yongqing Qiu

J. Phys. Chem. C, 2024, 128, 10290
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