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Exploring the physical properties of the new MoX6 (X = Cl or Br) materials

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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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Investigation of optical, dielectric, and conduction mechanism in lead-free perovskite CsMnBr3

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RbNbX₃ (X = cl, Br, I) lead-free halide perovskites: A DFT study of structural, elastic, electronic, and thermoelectric properties for energy applications

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Pressure-induced DFT evaluation of MSnI3 (M = K, Rb) perovskites for electronic phase transition and enhanced optoelectronic utilization

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Effect of metal (Cr, Sr, Ag, Cu) doping on the performance of lead-free RbSnI3 based perovskite solar cells: A theoretical approach

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Methylammonium Tetrel Halide Perovskite Ion Pairs and Their Dimers: The Interplay between the Hydrogen-, Pnictogen- and Tetrel-Bonding Interactions

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Structural, optoelectronic and thermoelectric properties of the new perovskites LiMCl3 (M = Pb or Sn): a DFT study

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First-principles Study of the Structural Properties of RbSnI2Br Perovskites Under Pressure

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J. Phys.: Conf. Ser., 2023, 2564, 012058
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A comparative DFT study of CdKF3 and CdKCl3 halide perovskite materials for energy harvesting applications

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Designing of new halide perovskite based on Rb & Be for advanced applications: DFT-calculations

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Optoelectronic and Thermoelectric Properties of Pb-Free Halide Inorganic Perovskites RbSnX3 (X = Cl, Br, I) for Solar Cell Applications—A DFT Study

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Machine learning and SCAPS-1D based prediction and validation of RbGeBr3 perovskite solar cell

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Re-designing lead-free halide perovskite RbSnF₃: structural and electronic band gap modifications induced by Indium doping using density functional theory

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First-principles study on the role of anion in the physical properties of lead-free halide double perovskites

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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

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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

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First-principles calculations to investigate lead-free double perovskites CsInSbAgX6 (X = Cl, Br and I) for optoelectronic and thermoelectric applications

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Pressure induced variations in the optoelectronic response of ASnX3 (A=K, Rb; X=Cl, Br, I) perovskites: A first principles study

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Materials Science in Semiconductor Processing, 2022, 150, 106977
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Hybrid-DFT study of halide perovskites, an energy-efficient material under compressive pressure for piezoelectric applications

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Crystal structure and optoelectronic properties of Rb-based metal halide perovskites RbSiI3 and RbGeI3: GGA–PBE study

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Pressure-Induced Band Gap Engineering of Nontoxic Lead-Free Halide Perovskite CsMgI3 for Optoelectronic Applications

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ACS Omega, 2023, 8, 24942
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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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Journal of Materials Research and Technology, 2024, 29, 897
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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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Investigation of heavy thallium perovskites TlGeX (X = Cl, Br and I) for optoelectronic and thermoelectric applications: A DFT study

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Electronic, thermodynamical and thermoelectric performances of RbSnI3 halide perovskite for photovoltaic cell and UV absorber applications

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Materials Today Communications, 2023, 36, 106752
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Ab initio study of structural, elastic, electronic, optical and thermoelectric properties of cubic Ge-based fluoroperovskites AGeF3 (A = K, Rb and Fr)

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Polar-Solvent-Free Sonochemical Synthesis of Mn(II)-Doped CsPbCl3 Perovskite Nanocrystals for Dual-Color Emission

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DFT and TD-DFT studies of perovskite materials LiAX3 (A=Ge, Sn; X= F, Cl, Br, I) in reference to their solar cell applications

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Materials Today Sustainability, 2024, 26, 100791
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Optical and conduction mechanism study of lead-free CsMnCl3 perovskite

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Solid State Sciences, 2024, 155, 107646
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Theoretical investigations of double perovskite Rb2AgBiX6 (X = Cl, Br, I) for solar cell and photocatalysis applications

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Materials Science in Semiconductor Processing, 2024, 177, 108373
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Customizing the optical, electronic and transport attributes of lead-free hybrid FASnBr3 perovskites triggered by spin-orbit coupling and strains

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Modeling of the structural, optoelectronic, thermodynamic, dynamical stability, and the hydrogen storage density of CsSnX3 (X = O, S, Se and Te) perovskites

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Chemistry of Inorganic Materials, 2023, 1, 100007
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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

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Advcd Theory and Sims, 2024, 7
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Theoretical investigation of elastic and optoelectronic properties of barium-based Halide perovskites KBaI3 and RbBaI3

Amel Meziani, Hocine Meradji and Sebti Ghemid

Phys. Scr., 2025, 100, 015990
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Additive engineering of nonlinear optical properties of all-inorganic halide perovskites

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J. Opt., 2025, 27, 045501
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Electronic structures and properties of lead-free cesium- or rubidium-based perovskite halide compounds by first-principles calculations

Riku Okumura, Takeo Oku and Atsushi Suzuki

Nano Trends, 2023, 4, 100020
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The Effect of Phase Changes on Optoelectronic Properties of Lead-Free CsSnI3 Perovskites

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J. Electron. Mater., 2025, 54, 1634
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Pressure-induced band gap engineering and enhanced optoelectronic properties of non-toxic Ca-based perovskite CsCaCl3: Insights from density functional theory

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Computational Condensed Matter, 2024, 38, e00879
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DFT investigation of structural, electronic, optical, mechanical, and thermoelectric properties of halide perovskites XZnCl3(X = Ag, Au, Cu)

Abdul Shakoor, Bakhtiar ul Haq, Sikander Azam, Fakhra Ghafoor, Muhammad Saqib, Muhammad Waqas, H.W. Seo and Muhammad Jawad

Physica B: Condensed Matter, 2025, 712, 417309
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Solar brilliance unleashed: Maximizing performance of novel carbon-based Rb-doped CsSnI3 perovskite solar cells by gradient doping

Neetika Yadav, Ayush Khare and Manish Kumar

Materials Today Sustainability, 2024, 28, 100955
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Exploring new lead-free halide perovskites RbSnM3 (M = I, Br, Cl) and achieving power conversion efficiency > 32 %

Md. Harun-Or-Rashid, Md. Ferdous Rahman, Mongi Amami, Lamia Ben Farhat, Md. Monirul Islam and Abdellah Benami

Journal of Physics and Chemistry of Solids, 2025, 197, 112437
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Density Functional Theory Computation of the Electronic, Elastic, Phonon, X-ray Spectroscopy, and the Optoelectronic Properties of CsXI3(X: Si, Ge, Sn) Halide Perovskite Materials

Stephen A. Adalikwu, Hitler Louis, Daniel Etiese, Udochukwu G. Chukwu and Ernest C. Agwamba

J. Comput. Biophys. Chem., 2023, 22, 1081
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DFT insights into stress-induced impact on the fundamental properties of SnPbO3 cubic Perovskite oxides for advanced optoelectronic devices

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JOR, 2025, 21, 431
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Phosphorus-doped T-graphene nanocapsule toward O3 and SO2 gas sensing: a DFT and QTAIM analysis

Mohammad Tanvir Ahmed, Abdullah Al Roman, Debashis Roy, Shariful Islam and Farid Ahmed

Sci Rep, 2024, 14
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Rubidium based new lead free high performance perovskite solar cells with SnS2 as an electron transport layer

Md. Selim Reza, Md. Ferdous Rahman, Md. Shamim Reza, Md. Rasidul Islam, Ubaid Ur Rehman, Aijaz Rasool Chaudhry and Ahmad Irfan

Materials Today Communications, 2024, 39, 108714
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Optical absorption and dispersion analysis of Cu1.5Mn1.5O4 nanocrystalline compound towards optoelectronic applications

Abir Hadded, Faical Mselmi, Souha Kammoun and Essebti Dhahri

Optics & Laser Technology, 2025, 183, 112244
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Unlocking the structural, mechanical, optical, and electronic properties of novel inorganic cubic lead free halide perovskites Ca3SbX3 (X = F, Cl, Br, I)

Md. Monirul Islam, Md. Harun-Or-Rashid, Ahmad Irfan, Aijaz Rasool Chaudhry and Md. Ferdous Rahman

Polyhedron, 2024, 261, 117135
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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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Mesoporous structure of tin (Sn) based inorganic halide perovskite CsSnBr3 binary composite with PANI and rGO for energy storage as supercapacitor electrodes

Muhammad Riaz, Syed Mansoor Ali, Rajeh Alotaibi, Syed Danish Ali and Asif Mehmood

Inorganic Chemistry Communications, 2025, 176, 114338
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Pressure dependence of the structural and optoelectronic properties of Pb-free perovskites LiSnX3 (X = Br and Cl): A DFT approach

Mohammed Noor S. Rammoo, Hameed T. Abdulla, Bewar M. Ahmad, Nawzad A. Abdulkareem and Anand Pal

PLoS ONE, 2025, 20, e0313266
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Theoretical insight into stabilities and optoelectronic properties of RbZnX3 (X=Cl, Br) halide perovskites for energy conversion applications

Naimat Ullah Khan, Usman Ghani, Arshad khan, Asif Nawaz Khan, Khadim Ullah, Roshan Ali and Mohammed M. Fadhali

Opt Quant Electron, 2025, 57
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Health and environmental risks in lead and lead-free halide perovskites

Juvet N. Fru, Vitalis C. Anye, Justine S. Nyarige and Pannan I. Kyesmen

Next Research, 2025, 2, 100309
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First principles investigation of dopants and defect complexes in CdSexTe1−x

Md Habibur Rahman, Srisuda Rojsatien, Dmitry Krasikov, Maria K.Y. Chan, Mariana Bertoni and Arun Mannodi-Kanakkithodi

Solar Energy Materials and Solar Cells, 2025, 293, 113857
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A First‐Principles Study on ABBr3 (A = Cs, Rb, K, Na; B = Ge, Sn) Halide Perovskites for Photovoltaic Applications

Dibyajyoti Saikia, Mahfooz Alam, Jayanta Bera, Atanu Betal, Appala Naidu Gandi and Satyajit Sahu

Advcd Theory and Sims, 2022, 5
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Ab initio predictions of pressure-dependent structural, elastic, and thermodynamic properties of CaLiX3 (X = Cl, Br, and I) halide perovskites

Hatem Allaf, Missoum Radjai, Djamel Allali, Abdelmadjid Bouhemadou, Saber Saad Essaoud, Saad Bin-Omran, Rabah Khenata and Yarub Al-Douri

Computational Condensed Matter, 2023, 37, e00850
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Exploring the potential of inorganic cubic halide perovskites RbSrM3 (M=Cl, Br) for advanced optoelectronic applications: A DFT study

Muhammad Riaz, Syed Danish Ali, Maria Sadiq, Mubasher Ali and Syed Mansoor Ali

Chemical Physics, 2024, 577, 112141
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Defect modeling in semiconductors: the role of first principles simulations and machine learning

Md Habibur Rahman and Arun Mannodi-Kanakkithodi

J. Phys. Mater., 2025, 8, 022001
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Enhancing efficiency: A study on all-inorganic CsSnBr3 metal halide perovskites with micro-band offset using DFT and SCAPS-1D modeling

Shazia Akhtar Dar, Basharat Want and Brajendra Singh Sengar

Solar Energy, 2024, 284, 113051
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DFT insights into multifaceted properties of GaCaX3 (X = Cl, Br, I) inorganic cubic halide perovskites for advanced optoelectronic applications

Muhammad Riaz, Syed Mansoor Ali, N. Bano, Syed Danish Ali and Muhammad Asif Shakoori

Computational and Theoretical Chemistry, 2025, 1243, 114993
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High-throughput screening of ternary and quaternary chalcogenide semiconductors for photovoltaics

Md Habibur Rahman and Arun Mannodi-Kanakkithodi

Computational Materials Science, 2025, 249, 113654
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Study of physical properties of SrBrCl and SrClBr compounds: A DFT approach

N. Maaouni, A. Jabar, S. Benyoussef and L. Bahmad

Vietnam Journal of Chemistry, 2025
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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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DFT-based study of Na2AgAlX6 (X = Cl, Br) halide double perovskites: insights from PBEsol, TB-mBJ, and HSE06 calculations for photovoltaic and photocatalytic applications

Arshad Khan, Naimat Ullah Khan, Khadim Ullah, Javed Iqbal, Hamid Ullah and Ali Rehman

Phys. Scr., 2025, 100, 055946
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Insight into the Structural, Optical and Mechanical Properties of RbSnX3 (X = Cl, Br, I) under High Pressure

Siyuan Zhou, Xiaoyu Kuang, Fangguang Kuang, Jiasi Qiu, Miao Yu, Jichao Chen, Jiancheng Ma, Yangbo Li, Fengzhang Tang and Aijie Mao

J. Phys. Chem. C, 2023, 127, 13346
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Optical and electrical characteristics of perovskite solar cells incorporating MoO3 as an active layer

Himanshu Gehlot, Manu Faujdar, Sumit Pokhriyal, Narendra Khatri and Awanish K. Sharma

Opt. Lett., 2023, 48, 6456
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The filaments control for tunning digital resistive switching in data storage application and analog behavior as an artificial synapse with CsPbBr3-based memristor

Yuanyuan Zhu, Mengyao Chen, Hongbing Lu, Pengtao Mi, Daobin Luo, Youqing Wang, Yong Liu, Rui Xiong and Hongjun Wang

Applied Physics Letters, 2024, 124
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Effect of the oleylamine on non-stoichiometric crystal growth for Cs–Cu-X (X = Br, I) ternary system based microcrystal

Jung Hyeon Yoo, Ho Chan Yoo, Jaewan Park, Geon Jong Yu, Seung Hee Choi, Young Hyun Song, Sie-Wook Jeon, SangHwan Bak, Seongin Hong, Seok Bin Kwon and Dae Ho Yoon

Materials Today Chemistry, 2024, 42, 102400
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DFT calculations of optoelectronic and thermoelectric properties of K2NaTlX6 (X = Cl, Br, I) halide double perovskites for energy harvesting applications

Rabia Zafar, Shahzad Naseem, Saira Riaz, N A Noor, Asif Mahmood and Khuram Shahzad

Phys. Scr., 2023, 98, 115914
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Unveiling the thermoelectric, optical and mechanical performances of Hafnium and Zirconium based Beryllium oxide perovskite

Preeti Kumari, Vipul Srivastava, Ramesh Sharma, Navdeep Kaur and Hamid Ullah

Materials Today Communications, 2024, 40, 109571
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Design Insights and Photovoltaic Performance Analysis of Non-Lead Inorganic RbSnX3 (X = I, Br, Cl) Perovskites through Coupled Density Functional Theory and SCAPS-1D Simulation Frameworks

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ACS Appl. Electron. Mater., 2024, 6, 5126
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