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Investigation of novel all-inorganic perovskites Ba3PX3 (X = F, Cl, Br, I) with efficiency above 29%

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A comprehensive study of electronic, optical, mechanical and piezoelectric properties of Li-based tin-halide perovskites using GGA, meta-GGA and HSE06 methods

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V-doped KNbO3 perovskite for enhanced photocatalytic hydrogen production from first-principles calculations

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Computational insights into transition metal-based BaCoX3 (X = Cl, Br, I) halide perovskites for spintronics, photovoltaics, and renewable energy devices

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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

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Exploring linear/nonlinear optical responses and photocatalytic efficiency of halide perovskites BaAgX3 (X = I, Br, and cl): Toward sustainable energy applications

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Novel Lead‐Free Perovskites FrZnX3 (X = F, Cl, and Br) for Optoelectronics Applications: A DFT Study

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Impact of Strain on Electronic and Optical Properties of MgClBr Monolayer: First-principle Calculation

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Structural, electronic, optical and thermoelectric properties of FrSnI3-xClx (X=0, 1, 2, 3) perovskites using the TB-mBJ approach

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AIP Advances, 2025, 15
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Comprehensive exploration of rare-earth chalcogenides: A DFT-based investigation into their optoelectronic, elastic, thermomechanical and magnetic properties for advanced functional and high-temperature applications

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Decoding the Mechanisms of Room-Temperature Solid-State Synthesis of Halide Perovskites

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TlBX3 (B = Ge, Sn; X = Cl, Br, I): Promising non-toxic metal halide perovskites for scalable and affordable optoelectronics

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DFT+U screening of the physical properties of XWO3 (X=Sr, Cd) perovskite oxides

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Exploring half-metallicity and high-temperature optoelectronic potential of FrTiX3 (X = Cl, Br, I) compounds: A first-principles study

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Tuning band gap and improving optoelectronic properties of lead-free halide perovskites FrMI3 (M = Ge, Sn) under hydrostatic pressure

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Investigation of electronic, optoelectronic, and mechanical properties of lead-free cubic perovskite compound using density functional theory

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Comprehensive first-principles investigation of strain-induced semiconductor-to-metal transition in FrSnA3(A=Cl, Br, I) halide perovskite

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Hydrostatic pressure effects on Francium-based halide perovskites FrMI3 (M = Ca, Sr): A pathway to enhanced optoelectronic performance

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Investigation of structural, electronic, elastic and optical properties of Ge-halide perovskites NaGeX3 (X = Cl, Br and I): A first-principles DFT study

Redi Kristian Pingak, Soukaina Bouhmaidi and Larbi Setti

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Lead-free inorganic metal perovskites beyond photovoltaics: Photon, charged particles and neutron shielding applications

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Exploring new lead-free halide perovskites RbSnM3 (M = I, Br, Cl) and achieving power conversion efficiency > 32 %

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Journal of Physics and Chemistry of Solids, 2025, 197, 112437
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Apply to the Field of Optoelectronics by Examining Structural, Electronic, Optical, Mechanical, and Thermophysical Properties of FrBeX3 (X = Cl and Br) Perovskites

Nusrat Jahan Nisha, Mohshina Binte Mansur, Md. Bayjid Hossain Parosh, Rudhro Nil Mondal and Md Rasidul Islam

Nano Select, 2026, 7
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Comprehensive DFT and SCAPS‐1D Study of Structural, Electronic, Optical, Mechanical, Phonon, Thermoelectric, and Photovoltaic Properties of Lead‐Free Z3BrO (Z = K, Rb, Cs, and Fr) Anti‐Perovskites

Rifat Rafiu, Md. Sakib Hasan Saikot, Imtiaz Ahamed Apon, Imed Boukhris, Ali El‐Rayyes, Mohd Taukeer Khan, Q. Mohsen and Md. Azizur Rahman

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K2AlInZ6 (Z = F, Cl, Br) Double Perovskites: Potential Candidates for Optoelectronic and Photovoltaic Devices

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J Comput Chem, 2025, 46
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Computational investigation of the phase stability, electronic, optical, phonon spectrum, and elastic behavior of layered perovskites Ca2XO4 (X = Zr, Hf) for optoelectronic applications

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Pressure-Induced Band Gap Shifting from Ultra-violet to Visible Spectrum of Non-toxic RbCaBr3 Cubic Perovskite for Enhancing Optoelectronic Applications

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J Inorg Organomet Polym, 2024, 34, 2378
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Pressure-Influenced Comparative Investigation of Electronic, Optical, Structural, and Mechanical Properties of Non-toxic Halide Perovskites FrCaX3 (X = Cl, Br, and I): A First-Principles Investigation for Advanced Optoelectronic Applications

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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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Theoretical and device-level insights into FASnBr3 perovskite solar cells: a synergistic approach Combining density functional theory and SCAPS-1D

Md Shah Nawaz Romel, Rudhro Nil Mondal, Fatema-Tuz-Zahra, Md Rasidul Islam, Sobhi M. Gomha, Magdi E.A. Zaki and Md Masud Rana

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Pressure induced band gap shifting from ultra-violet to visible region of RbSrCl3 perovskite

Md Borhanul Asfia, Sahadat Jaman and Mohammad Abdur Rashid

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Optoelectronic properties of mechanically stable cubic Niobate compounds under hydrostatic pressure: A systematic DFT investigation

Arslan Zulfiqar, Bandar Ali Al-Asbahi, Muhammad Saqib Arslan, Gideon F.B. Solre and Muhammad Zulfiqar

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Stability and Optoelectronic Properties of Alkali–Magnesium Trihalide Perovskites FrMgX3

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ChemistrySelect, 2026, 11
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Exploring optoelectronic and photovoltaic properties of Be3MF3 (M = P, As, Sb) perovskites via machine learning and numerical simulation

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Sci Rep, 2026, 16
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Influence of alkaline-earth metals (B = Be, Mg, Ca) doping on the structural, electronic, optoelectronic, thermodynamic, and core-level spectroscopic studies of CsBCl3 halide perovskites

Immaculata J. Ikot, Hitler Louis, Goodness J. Ogunwale, Ismail O. Amodu, Providence B. Ashishie, Emmanuel Ekeng-ita and Adedapo S. Adeyinka

J Mater Sci, 2023, 58, 6656
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Hydrostatic pressure-induced transformations and multifunctional properties of Francium-based halide perovskite FrCaCl3: Insights from first-principles calculations

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Heliyon, 2024, 10, e34059
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First‐Principles Investigation of Indium‐Based Halide Perovskites InMP3 (M = Ge, Sn; P = F, Cl, Br, I) for Advanced Optoelectronic and Thermoelectric Devices

Pooja Sharma

ChemistrySelect, 2026, 11
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Structural, electronic, and optical properties of lower-dimensional hybrid perovskite lead-iodide frameworks + SOC via density functional theory

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Investigation of optoelectronic, mechanical and thermodynamic properties of cubic perovskite FrBCl3 (B = Zn, Cd) in approach of density functional theory

Umme Bushra, Md Ashikur Rahman, Mohammad Tanvir Ahmed, Debashis Roy and Md Alamgir Badsha

Physica B: Condensed Matter, 2025, 697, 416702
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First-principles calculations to investigate lead-free double perovskites CsInSbAgX6 (X = Cl, Br and I) for optoelectronic and thermoelectric applications

Soukaina Bouhmaidi, Amine Harbi, Redi Kristian Pingak, Abdelouahid Azouaoui, Mohammed Moutaabbid and Larbi Setti

Computational and Theoretical Chemistry, 2023, 1227, 114251
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A comprehensive investigation on the physical properties of SiC polymorphs for high-temperature applications: A DFT study based on GGA and hybrid HSE06 exchange correlation functionals

Minhajul Islam

Nuclear Materials and Energy, 2024, 38, 101631
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Calculations of the mechanical, optoelectronic, and magnetic properties of FrGeX3 (X = Cl, Br, I) under hydrostatic pressures based on first-principles theories

M. D. Ratul Hasan, Imtiaz Ahamed Apon, Istiak Ahmed Ovi and Mohammad Salman Haque

AIP Advances, 2024, 14
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Structural, optoelectronic, mechanical and thermodynamic properties of AgMgX3(X= Cl, Br): A first principles study

Md Ashikur Rahman, Md Jobayer Hassan, Jerin Haider, Md Meskat Ali, Md Mahmudul Hasan and Md Alamgir Badsha

Physics Open, 2025, 24, 100288
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Sunflower‐Inspired Light‐Tracking System and Spatial Encryption Imaging based on Linear Flexible Perovskite Photodetector Arrays

Rongqing Huang, Ketai Wu, Wanjun Li, Xinyue Huang, Sitong Zhou, Shaowei Jiang, Yong Fu, Zhijuan Zhao, Wenjie Mai and Chuanxi Zhao

Advanced Optical Materials, 2023, 11
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Exploring the influence of pressure-induced semiconductor-to-metal transition on the physical properties of cubic perovskites FrXCl3 (X = Ge and Sn)

Asif Hosen, Md. Rasidul Islam and Shahriar Haque Badhan

Heliyon, 2024, 10, e27581
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A Halide‐Based Perovskite CsGeX3 (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

Lalengmawia Celestine, Renthlei Zosiamliana, Shivraj Gurung, Shalika Ram Bhandari, Amel Laref, Sherzod Abdullaev and Dibya Prakash Rai

Advcd Theory and Sims, 2024, 7
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Study on low hydrostatic pressure-dependent optoelectronic, mechanical, and anisotropic properties of heavy thallium perovskites TlPbX3 (X = Cl, Br)

S. K. Mitro, Md Saiduzzaman, Khandaker Monower Hossain, Jahid Kabir Rony and Sohail Ahmad

Journal of Materials Research, 2023, 38, 2007
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First-principles investigation of NaGeX3 (X = Cl, Br, I) perovskites for eco-friendly photovoltaic and optoelectronic applications

Mohammad Nazmul Hasan, Md N.J. Rifat, Jahid Kabir Rony, Md Saiduzzaman and Minhajul Islam

Physics Open, 2025, 24, 100278
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Lead-free Perovskites TlGeClxBr3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

R K Pingak, A Z Johannes, N U J Hauwali and U A Deta

J. Phys.: Conf. Ser., 2023, 2623, 012002
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Electronic, optical, phonon properties, elastic, and the hydrogen storage density of CsXBr3 (X: Be, Mg, Ca) perovskites: Ab-initio calculations and molecular dynamic (MD) simulation

Immaculata J. Ikot, Hitler Louis, Udochukwu G. Chukwu, Providence B. Ashishie, Thomas O. Magu, Ernest C. Agwamba and Adedapo S. Adeyinka

Journal of Physics and Chemistry of Solids, 2023, 183, 111636
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A density-functional-theory-based study of the lead-free perovskite materials CsGeX3 and CsGeX2X′ (X, X′ = Cl, Br, I) for photovoltaic applications

Pooja Sharma, Prabhat Ranjan and Tanmoy Chakraborty

J. Phys. D: Appl. Phys., 2024, 57, 505501
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Insights from computational analysis on novel Lead-Free FrGeCl3 perovskite solar cell using DFT and SCAPS-1D

Md.Shahriar Rahman, Apon Kumar Datta, Sahjahan Islam, Md.Mahmudul Hasan, Ushna Das, M.Abu Sayed, Md.Ferdous Wahid, Avijit Ghosh and Dipika Das Ria

Inorganic Chemistry Communications, 2025, 171, 113578
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First-Principles Study of Two-Dimensional A2SnI4 (A = MA, DMA, GUA) Ruddlesden–Popper Perovskites

Baseerat Bibi, Zahra Karimi, Syed Hatim Shah, Fan Shen, Najm Us Sama, Linlin Guan, Jingjing Zhang, Jiale Lin and Zhu Liu

Inorganics, 2026, 14, 73
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Structural, electronic, optical and thermoelectric properties of FrSnI3-xFx (X=0, 1, 2, 3) perovskites using the TB-mBJ approach

S. Bouhamidi Alaoui, H. Labrim, A. Al Shami, M. Benaissa, R. Mghaiouini and R. El Bouayadi

Materials Science in Semiconductor Processing, 2025, 185, 108979
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Exploring the structural, electronic, optical and thermodynamic properties of halide perovskites InXI3 (X=Ge, Sn, Pb) for optoelectronic applications

B. Belouad, A. Bouhmouche and R. Moubah

Solid State Communications, 2025, 406, 116210
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DFT prediction of new MAX phase borides: Ta2AB [A = P, Zn, Ge, Cd, Tl]

J.K. Rony, S. Nath, N. Jahan, M.M. Hossain, M.M. Uddin and M.A. Ali

Inorganic Chemistry Communications, 2025, 180, 115076
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Tuning of band gap and enhancing electronic properties of CsSnBr3 under high pressure for optoelectronic applications

M. Musa Saad H.-E., B.O. Alsobhi and A. Almeshal

Computational Condensed Matter, 2024, 38, e00870
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Indirect to direct band gap transition of ABI3 (A = Rb, Cs; B = Ca, Sr) perovskites under hydrostatic pressure for photovoltaic and optoelectronic applications: A DFT study

Md. Rabbi Talukder, Md. Safin Alam, Md. Mehedi Hasan, Md. Amran Sarker, Md. Rasidul Islam and Sohail Ahmad

Physica B: Condensed Matter, 2024, 695, 416538
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Unlocking the lead-free new all inorganic cubic halide perovskites of Ba3MI3 (M = P, As, Sb) with efficiency above 29%

Md. Monirul Islam, Md. Ferdous Rahman, Md. Hafizur Rahman, Mutasem Z. Bani-Fwaz, Rahul Pandey and Md. Harun-Or-Rashid

J Mater Sci, 2024, 59, 22109
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Investigation of heavy thallium perovskites TlGeX (X = Cl, Br and I) for optoelectronic and thermoelectric applications: A DFT study

Soukaina Bouhmaidi, Md Borhan Uddin, Redi Kristian Pingak, Shakeel Ahmad, Mirza Humaun Kabir Rubel, Ahmad Hakamy and Larbi Setti

Materials Today Communications, 2023, 37, 107025
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Semiconductor to semimetallic transition in halide perovskite FrBCl3 (B = Ge, Sn) under hydrostatic pressure: A DFT insights

Sahadat Jaman, Rajan Chandra Karmkar, Mohammad Abdur Rashid and Md. Borhanul Asfia

Computational Condensed Matter, 2025, 42, e00995
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Predicting photovoltaic efficiency of two-dimensional Janus materials for applications in solar energy harvesting: A combined first-principles and machine learning study

Swarup Ghosh

Solar Energy Materials and Solar Cells, 2026, 295, 114010
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Thermodynamic stability and multifunctionality of Eu and Er-codoped AlN: Toward biomedical sensing, imaging and spintronic devices

Maali D. Alshammari, Soufyane Belhachi, Muhammad Tauseef Qureshi, Reda Abdel Hameed, Kareem M. Younes, Alia Alshammari, J. Aravind Kumar and Mika Sillanpää

Int. J. Mod. Phys. B, 2026, 40
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Synthesis of Efficient and Stable Tetrabutylammonium Copper Halides with Dual Emissions for Warm White Light‐Emitting Diodes

Wen Meng, Chuying Wang, Yacong Li, Guangcai Hu, Shiqi Sui, Guangyong Xu, Min Peng and Zhengtao Deng

Chemistry A European J, 2023, 29
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Impact of Applied Pressure on Tin‐Based Cubic Halide Perovskite ASnX3 (A = Li, Na and X = Cl, Br, and I) in Reference to Their Optoelectronic Applications

M. D. Ratul Hasan, Imtiaz Ahamed Apon, Istiak Ahmed Ovi, Fatema-Tuz -Zahra and D. P. Rai

International Journal of Energy Research, 2024, 2024
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A-site gold-halide perovskites AuGeX3 (X = Cl, Br, I): A first-principles study for photovoltaics applications

Pooja Sharma and Sanjay Pachori

Journal of the Indian Chemical Society, 2026, 103, 102581
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DFT based analysis of pressure driven mechanical, opto-electronic, and thermoelectric properties in lead-free InGeX3 (X = Cl, Br) perovskites for solar energy applications

Md. Ratul Hasan, Imtiaz Ahamed Apon, Md. Mafidul Islam, Asab Uzzaman Azad, Md. Aminuzzman and Md. Salman Haque

AIP Advances, 2024, 14
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Lead-free perovskites InSnX3(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

Redi Kristian Pingak, Amine Harbi, Mohammed Moutaabbid, Albert Zicko Johannes, Nikodemus Umbu Janga Hauwali, Minsyahril Bukit, Fidelis Nitti and Meksianis Zadrak Ndii

Mater. Res. Express, 2023, 10, 095507
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Investigating structural, optoelectronic, and mechanical properties of europium-based halide perovskite CsEuBr3 for photovoltaic applications: a DFT approach

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Sci Rep, 2026
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Investigation of high-pressure effect on the physical properties of FrNBr3 (N Ca, Sr) non-toxic halide perovskites

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A first-principle study of optoelectronic, elastic, and thermodynamic properties of cubic perovskite FrQCl3 (Q = Be, Mg)

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Unveiling pressure-driven modulations in Ca3NBr3: Insights into physical properties and solar cell performance

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Simulation of lead free heterojunction n-FASnI3/p-FrGeCl3 based Perovskite solar cell with ZnMgO as Electron transport layer and GO as Hole transport layer using SCAPS-1D

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Structural, electronic and optical properties of synthesized schiff base compound-validation with a computational method

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Comprehensive first-principles study of structural, electronic, optical, and elastic properties of FrBCl3 (B = Mg & Ba) cubic perovskites

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A precise prediction for the hydrogen storage ability of perovskite XPH3 (X=Li, Na, K) hydrides: First-principles study

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Structural, Electronic, Optical, and Magnetic Properties of Gadolinium (Gd) doped Indium Aluminium Nitride (InAlN): a DFT Study

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J Supercond Nov Magn, 2025, 38
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Ag-based halide perovskites AgEX3 (E = Ge, Sn; X = Cl, Br, I): DFT-driven exploration of structural, optoelectronic, and thermal properties for photovoltaic applications

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Pressure-driven semiconducting to metallic transition in francium tin trihalides perovskite with improved optoelectronic performance: A DFT study

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AIP Advances, 2024, 14
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Study of structural, electronic, elastic, thermodynamic, and optical properties of perovskite BiJO3 (J = Al, Ga, and Sc) materials for solid state photovoltaic applications: A DFT insights

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First-principles investigation of structural, electronic, optical, elastic, and thermoelectric properties of cubic francifluorite perovskites FrXF3 (X = Si, Ge, and Sn) for optoelectronic and thermoelectric applications

Lakhdar Benahmedi, Anissa Besbes, Radouan Djelti, Sidahmed Bendehiba and Ali Aissani

Phys. Scr., 2024, 99, 125979
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Screening the geometrical, thermodynamic, mechanical, and bond population characteristics of inorganic halide perovskites AgSrX3 (X=Cl, Br, I) for photovoltaic applications: A DFT insight

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DFT studies of the role of anion variation in physical properties of Cs 2 NaTlBr 6 −x Cl x ( x = 0, 1, 2, 3, 4, 5 and 6) mixed halide double perovskites for optoelectronics

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International Journal of Hydrogen Energy, 2025, 105, 203
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Pressure-controlled enhancement of key physical properties for improved optoelectronic performance in MPbI3 (M = K, Tl) perovskites

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First principle studies on properties of silicon-vacancy related defects in amorphous silica

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Strain-driven tunability of the optical, electronic, and mechanical properties of lead-free inorganic CsGeCl3 perovskites

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First-principles calculations to investigate structural and electronic properties of novel halides ZrIX (X = Cl, Br) for photovoltaic application

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Md. Atikur Rahman, Mst. Asma Khatun, Md. Hasan Mia, Mst. Zugrufa and Ahmad Irfan

Physica Status Solidi (b), 2025, 262
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Journal of Water Process Engineering, 2026, 86, 109963
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First-principles study on electronic, mechanical, and optical properties of pressure-induced vanadium-based perovskite KVO3

Razia Khan Sharme, Md. Rafiqul Islam, Md. Amran Sarker, Md. Solayman, Md. Al Momin and Md. Rasidul Islam

Physica B: Condensed Matter, 2024, 681, 415785
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HSE03 functional-based DFT screening the multifaceted properties of inorganic halide perovskites ABI3 (a = ca, Ba; B K, Rb) for cutting-edge optoelectronic applications

Muhammad Riaz, Muhammad Waqas Mukhtar, Syed Mansoor Ali, Muhammad Imran Saleem and Rajeh Alotaibi

Chemical Physics, 2025, 599, 112881
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Rati Ray Banik, Swarup Ghosh and Joydeep Chowdhury

Physica B: Condensed Matter, 2025, 715, 417559
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Materials Today Communications, 2025, 48, 113524
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Density Functional Theory Analyses for the Pressure‐Dependent Electronic, Optical, Phonon, Elastic, Mechanical, and Anisotropic Features of Be2PN3

Şule Uğur, Melek Güler, Alptuğ Özdemir, Gökay Uğur and Emre Güler

Physica Status Solidi (b), 2026, 263
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Nazmul Hasan, Mohammed Mehedi Hasan, Alamgir Kabir and Md Harunur Rashid

Results in Materials, 2023, 20, 100457
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Solid State Communications, 2023, 369, 115206
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