Achieving 27.20% efficiency for a lead-free double perovskite solar cell with all inorganic Cs2BiAgI6 using AZO UTL as a passivation layer

Aminreza Mohandes and Mahmood Moradi

Mater. Adv., 2025, 6, 1520
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Breaking the bottleneck of lead-free perovskite solar cells through dimensionality modulation

Wenjin Yu, Yu Zou, Hantao Wang, Siyuan Qi, Cuncun Wu, Xinyu Guo, Yueli Liu, Zhijian Chen, Bo Qu and Lixin Xiao

Chem. Soc. Rev., 2024, 53, 1769
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Silver–bismuth perovskite-inspired materials: chemistry, optoelectronic properties, and emerging applications in photovoltaics and beyond

G. Krishnamurthy Grandhi, Noolu. Srinivasa Manikanta Viswanath, Marcello Righetto, Sara Domenici, Mokurala Krishnaiah, Marco Moroni, Adriana Pecoraro, Ana Belén Muñoz-García, Michele Pavone, Lorenzo Malavasi, Teresa Gatti and Paola Vivo

J. Mater. Chem. A, 2026, 14, 60
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Revealing the role of intrinsic point defects in the stability of halide double perovskite Cs2AgBiBr6

Il-Chol Ri, Chun-Son Ri, Song-Hyon Yu, Son-Hyok Jo, Song-Hyok Choe and Chol-Jun Yu

Chem. Commun., 2025, 61, 3896
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Tuning the electronic dimensionality and bandgap in Cs2AgBiX6 (X = Br, Cl) for photovoltaic applications: a DFT-1/2 study of cation disorder

Vinut R. Vadagavi, R. Imran Jafri, Krishnakumar S. R. Menon and Suman Mandal

Phys. Chem. Chem. Phys., 2024, 26, 29595
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Realization of the transition from an indirect band gap to a direct band gap through halogen regulation in the Cs–Ag–X system

Bingliang Cheng, Wenjuan Ma, Cong Hu, Yuhan Lv, Zongxiao Li, Jianchao Zhao, Tao Bo and Wenwen Lin

Dalton Trans., 2026, 55, 4402
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Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs2BiAgI6-based perovskite solar cells with different charge transport layers

M. Khalid Hossain, A. A. Arnab, Ranjit C. Das, K. M. Hossain, M. H. K. Rubel, Md. Ferdous Rahman, H. Bencherif, M. E. Emetere, Mustafa K. A. Mohammed and Rahul Pandey

RSC Adv., 2022, 12, 34850
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A DFT investigation of lead-free TlSnX3 (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

Redi Kristian Pingak, Soukaina Bouhmaidi, Amine Harbi, Larbi Setti, Fidelis Nitti, M. Moutaabbid, Albert Z. Johannes, Nikodemus U. J. Hauwali and Meksianis Z. Ndii

RSC Adv., 2023, 13, 33875
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Red shift of lead-free halide perovskite RbCaCl3 under pressure for enhancing optoelectronic performance

Md Saiduzzaman, Khandaker Monower Hossain, Tariqul Islam Asif, S K Mitro and Sohail Ahmad

Phys. Scr., 2023, 98, 035806
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Ta4SBr11: A Cluster Mott Insulator with a Corrugated, Van der Waals Layered Structure

Fabian Grahlow, Fabian Strauß, Patrick Schmidt, Jaroslav Valenta, Markus Ströbele, Marcus Scheele, Carl P. Romao and Hans-Jürgen Meyer

Inorg. Chem., 2024, 63, 19717
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A theoretical study of stable direct band gap double perovskites X2YIO6 (X = K, Rb) for renewable energy applications

Malak Azmat Ali, Afzal Khan, Razan A. Alshgari, Saikh Mohammad and Shakeel Ahmad Khandy

Opt Quant Electron, 2024, 56
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Theoretical study of Ca-doped CsPbBr3 and CsPbCl3 with enhanced structure stability and excellent optoelectronic properties

Yanli Gao and Yujing Dong

Physica B: Condensed Matter, 2023, 662, 414941
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-D-glucose-assisted synthesis, lattice structure analysis and cool light emission characteristics of CoO nanoparticles

K. H. Praveen and Arun S. Prasad

J Mater Sci: Mater Electron, 2025, 36
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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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Hydrogen Plasma Treatment Compensates for the Intrinsic Defects in Cs2AgBiBr6 Thin Films

Heng-Chi Chu, Chieh-Ming Hung, Hsin-Chen Huang, Shih-Chang Weng, Bi-Hsuan Lin, Song Yang, Yu-Hao Wu, Kai-Hsin Chang, Jing-Jong Shyue, Pi-Tai Chou and Chang-Ming Jiang

J. Phys. Chem. C, 2024, 128, 20441
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Strain-tuned physical properties of Cs2AgSbBr6 for multifunctional applications: A first-principles investigation

M Jubaer Alam, Md. Jaynal Abedin and Md. Miftaur Rahman

Next Materials, 2025, 9, 101179
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Cs2AgBiBr6 / PVDF nanocomposites as electroactive layer for triboelectric nanogenerators: structural, optical and electrical revelations

B. Madhumitha, S. Vasanth Kumar, N. Manjushree, V. L. Yashaswini, Kushal M. Gowda, R. Kavya, M. A. Sangamesha, S. M. Rumana Farheen, S. Krishnaveni, Pradeep Reddy Vanga, B. M. Sachith, G. Unnikrishnan Panicker, P Mahadevaprasad and B. S. Madhukar

Carbon Lett., 2026
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Computational investigation of newly proposed double halide perovskites Cs2GaBiX6 (X = Cl, Br and I) with enhanced optoelectronic properties for green energy harvesting and photocatalytic applications

M. Shakil, Farah Naz, Saman Yasin, Arslan Ali, M. Muddassir, S.S.A. Gillani, I. Hussain and N. Bano

Journal of Physics and Chemistry of Solids, 2025, 201, 112638
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A Double Perovskite Single Crystal CsCuAgI3

Zongshuai Ji, Yaoyu Liu, Tianyu Wang, Guanfeng Liu, Bing Teng and Shaohua Ji

Inorg. Chem., 2024, 63, 7422
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Electron localization and mobility in layered Cs3Bi2Br9 perovskite: consequences on photocatalytic processes

Michele Loriso, Sohail Azmat, Andrea Listorti, Alessandro Landi, Julia Wiktor, Filippo De Angelis, Andrea Peluso, Silvia Colella and Francesco Ambrosio

J. Phys. Energy, 2026, 8, 015009
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Thermodynamic, optical, and morphological studies of the Cs2AgBiX6 double perovskites (X = Cl, Br, and I): Insights from DFT study

Younes chrafih, Mohamed Al-Hattab and Khalid Rahmani

Journal of Alloys and Compounds, 2023, 960, 170650
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State of Art in Lead Free Double Perovskite Ceramics, X2MgTeO6 (X = Sr, Ba): Structural Stability and their Potential Energy Harvesting Applications

Malak Azmat Ali, Asma A. Alothman, Saikh Mohammad, Afzal Khan, Shakeel Ahmad Khandy and Muhammad Faizan

J Inorg Organomet Polym, 2024, 34, 4547
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Cs2SnSiF6: A novel lead-free double perovskite for high-efficiency optoelectronics

Mohamed Eddekkar, Hassan El-Ouaddi, Mohammed Khenfouch, Abdelaziz Labrag, Mustapha Bghour, Merieme Benaadad and Ahmed Tirbiyine

Micro and Nanostructures, 2025, 203, 208151
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First-principles study of lead-free Rb2LiTlCl6 double perovskite: Structural, electronic, optical, and mechanical properties

M. Ashraful Hasan, Ismail M.M. Rahman, Mayeen Uddin Khandaker, Pramod K Singh and Faisal Islam Chowdhury

Next Research, 2025, 2, 100408
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First-principles investigation of the hydrogen storage potential of Rb2AlInH6 double perovskite hydride

Yuchen Jiang, Asghar Hussain, Muhammad Khuram Shahzad, Abhinav Kumar, Bhavesh Kanabar, M.M. Rekha, T. Krithiga, Jajneswar Nanda, Vivek Kumar Pandey, Vineet Tirth and Mohamed Hussien

International Journal of Hydrogen Energy, 2025, 162, 150730
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Beyond the Known: Emerging Insights into Cation Disorder in Multinary Compounds

Jisu Jung, Neul Ha and Wooseok Yang

ACS Appl. Mater. Interfaces, 2025, 17, 16410
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Unlocking Cs2GeTmI6 double perovskite through DFT-simulation: how strain shapes its electronic and optical marvels

Shabir Ali, Xinhua Wang, Shams U. Zaman, Naveed Ur Rahman, Samira Elaissi, Muhammad Arif and Zisheng Guo

J Mater Sci, 2025, 60, 12072
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Controlled Synthesis of Lead-Free Double Perovskite Colloidal Nanocrystals for Nonvolatile Resistive Memory Devices

Xingyu Liu, Zhen Fan, Yuhui Zheng, Jiajia Zha, Yong Zhang, Siyuan Zhu, Zhang Zhang, Xuyan Zhang, Fei Huang, Tong Liang, Chunxia Li, Qianming Wang and Chaoliang Tan

ACS Appl. Mater. Interfaces, 2023, 15, 55991
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Intrinsic carrier transport and optical properties of lead-free inorganic halide double perovskites from first-principles

Safdar Iqbal, Xinlei Duan, Jian Wang, Tao Cheng, Zhiqiang Li, Jiyun Tang, Linhua Liu and Jia-Yue Yang

Materials Science in Semiconductor Processing, 2025, 188, 109264
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Computational explorations of Lead-free double perovskite Na2ScCuX6 (X = F, I) compounds for optoelectronics applications

Asghar Hussain, Muhammad Khuram Shahzad, Muhammad Sagir, Adnan Khalil and Muhammad Bilal Tahir

Chemical Physics, 2026, 603, 113070
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Uniaxial Strain Engineering of Electronic, Elastic and Optical Properties of Halide Double Perovskites K2NaTIX6 (X = I, Br, and Cl): A DFT Insight

Syed Hatim Shah, Peng Song, Taihong Huang, Jiansheng Lu, Aboud Ahmed Awadh Bahajjaj, Kiran Batool and G. Murtaza

J Inorg Organomet Polym, 2025, 35, 3665
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RETRACTED ARTICLE: Investigation of optical, dielectric, and charge transfer properties in lead-free double perovskite Cs2MSbBr6 (M = Cu, Ag)

Sami Znaidia and Mohamed Ben Bechir

Ionics, 2024, 30, 1177
DOI: 10.1007/s11581-023-05300-8

A study of the structural, electronic, optical, and thermoelectric properties of the stable double perovskite Ba2KIO6 using density functional theory

Muhammad Shafiullah, Sana Ullah, Malak Azmat Ali, Munirah D. Albaqami, Saikh Mohammad and Muhammad Faizan

Opt Quant Electron, 2024, 56
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Theoretical study of the Sb-substitution effect on the optoelectronic properties of Cs2AgBiBr6 double perovskite

Lhouceine Moulaoui, Abdelhafid Najim, Marouane Archi, Mohamed Al-Hattab, Omar Bajjou, Anass Bakour, Youssef Lachtioui, Khalid Rahmani and Bouzid Manaut

Results in Chemistry, 2025, 13, 102025
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Emerging Chalcohalide Materials for Energy Applications

Uma V. Ghorpade, Mahesh P. Suryawanshi, Martin A. Green, Tom Wu, Xiaojing Hao and Kevin M. Ryan

Chem. Rev., 2023, 123, 327
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Superior photocatalytic degradation of pharmaceuticals and antimicrobial Features of iron-doped zinc oxide sub-microparticles synthesized via laser-assisted chemical bath technique

Samer H. Zyoud, Che Azurahanim Che Abdullah, Akram Ashames, Nageeb Hassan, Ibrahim S. Yahia, Ahed H. Zyoud, Heba Y. Zahran, Naser Qamhieh, Ghaseb N. Makhadmeh and Tariq AlZoubi

Results in Engineering, 2024, 24, 102875
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Engineering the optoelectronic and thermoelectric properties of Cs2BiAgY6 (Y= Br or Cl) double perovskites through doping with iodine: A DFT study

Boutaina Akenoun, Smahane Dahbi, Najim Tahiri, Omar El Bounagui and Hamid Ez-Zahraouy

Journal of Physics and Chemistry of Solids, 2024, 194, 112229
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Unveiling the Impact of Electron Transport Layer and Hole Transport Layer Variations on Cs‐Based Perovskite Solar Cells: A Combined Electrical and Optical Simulation Approach

Md. Yasir Arafat, Sharifah Fatmadiana Wan Muhammad Hatta, Mohammad Aminul Islam, Mohd Rafie Johan and Yasmin Abdul Wahab

ChemNanoMat, 2025, 11
DOI: 10.1002/cnma.202500032

The vacancy-ordered halide double perovskite Cs2B1−xTixI6 (B = Zr, Hf) for photovoltaic and photocatalytic hydrogen production by splitting water applications: First-principal calculations

B. Akenoun, S. Dahbi, H. Ez-Zahraouy and N. Tahiri

Inorganic Chemistry Communications, 2024, 170, 113260
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An ab-initio investigation of structural, electronic, optical and elastic properties of novel double Vacancy-ordered perovskite Cs2MoI6 for photocatalytic application

Bilal Ahmed, Muhammad Bilal Tahir, A. Dahshan, Akmal Ali, M. Sagir and Mehwish Hassan

Optik, 2023, 171473
DOI: 10.1016/j.ijleo.2023.171473

DFT-based investigation on novel lead-free inorganic cubic halide double perovskite Cs2LiInX6 (X = Br and I) for energy harvesting device applications

G. Ajay, V. Ashwin and M. Mohamed Sheik Sirajuddeen

Computational Condensed Matter, 2025, 45, e01155
DOI: 10.1016/j.cocom.2025.e01155

Theoretical Predictions for Elastic, Mechanical, Anisotropic, Electronic, and Optical Profiles of Wurtzite CdS, CdSe, and CdTe

E. Güler, Ş. Uğur, M. Güler and G. Uğur

JOM, 2025, 77, 3472
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Cs4CuSb2Cl12 Nanostructured Layered Films for Humidity and Temperature Sensing Applications

Julfikar Ali Sarkar, Muhammed Junais Pulikkathumbayil, Veena V.P. and Mohammed Aslam

ACS Appl. Nano Mater., 2025, 8, 17121
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Novel Ti-doped Rb2BI6 (B = Zr or Hf) double perovskites for photovoltaic and photocatalytic applications: A first-principles study

H. Ouichou, B. Akenoun, A. Chelh, S. Dahbi, H. Ez-Zahraouy and N. Tahiri

Surfaces and Interfaces, 2025, 73, 107394
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Lead-free silver-indium based halide double perovskites for energy harvesting applications

Muhammad Zafarullah Kazim, Mudassir Ishfaq, Shatha A. Aldaghfag, Muhammad Yaseen, Muhammad Khalid and A. Dahshan

Journal of Physics and Chemistry of Solids, 2024, 185, 111756
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DFT insights on structural, electronic, optical and mechanical properties of double perovskites X2FeH6 (X = Ca and Sr) for hydrogen-storage applications

Bilal Ahmed, Muhammad Bilal Tahir, Akmal Ali and Muhammad Sagir

International Journal of Hydrogen Energy, 2024, 50, 316
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DFT-based (HSE06) investigation of band gap engineering: Optoelectronic, mechanical and thermodynamic insights in Cs2AgBiY6 (Y Br, I) for photovoltaic applications

Mohamed Eddekkar, Hassan El-Ouaddi, Abdelaziz Labrag, Mustapha Bghour, Ahmed Soussi, Jellil Zakaria and Ahmed Tirbiyine

Micro and Nanostructures, 2024, 190, 207840
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Pressure-driven modulation of the photocatalytic properties of BaGaO3: A first-principles investigation

Muhammad Rizwan, Farhana Ahmad, Syed Shahbaz Ali, Abu Bakr Amin, YangWei Wang and Hamza Naeem

Journal of Physics and Chemistry of Solids, 2026, 213, 113593
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Lead-free Cs2InAsX6 (X = Cl, Br) halide double perovskites: A DFT perspective on their potential for sustainable energy applications

Muhammad Zafarullah Kazim, Naveed Raza, Shatha A. Aldaghfag, A. Dahshan, Khalil Ahmad, Muhammad Yasar, Mudassir Ishfaq and Muhammad Yaseen

Journal of Physics and Chemistry of Solids, 2024, 189, 111954
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Pressure-induced modifications in the electronic, mechanical, optical, and thermodynamic properties of CsPbI3 for advanced optoelectronic applications: A DFT study

Mehrunisa Moin, A. Qadoos, Muhammad Moin, Urva Gull, Muhammad Rashid, Zhenyi Jiang and Udayabhasakrarao Thumu

Results in Physics, 2025, 70, 108150
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First-principles study on the structural, mechanical, and optoelectronic properties of Sn doped Cs2ZrI6 double perovskites

Zhenyun Chang, Chuanchuan Xie and Jing Chang

Materials Science in Semiconductor Processing, 2025, 185, 109006
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基于Cs2AgBiBr6卤化物双钙钛矿太阳电池的研究进展

韩琪 Han Qi, 刘鹤 Liu He, 国凤云 Guo Fengyun and 张勇 Zhang Yong

Laser Optoelectron. Prog., 2023, 60, 0700004
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Heavy pnictogens-based perovskite-inspired materials: Sustainable light-harvesters for indoor photovoltaics

Fabian Schmitz, Ribhu Bhatia, Francesco Lamberti, Simone Meloni and Teresa Gatti

APL Energy, 2023, 1
DOI: 10.1063/5.0161023

Zero-dimensional organic-inorganic hybrid manganese chloride with narrow-band green-emitting for dual-mode backlight display and X-ray imaging

Lijuan Xiao, Jiangcong Zhou, Xiaoping Zhou, Yunfang Zhao, Zhiwei Tang, Ting Xiong, Siying Wang and Rui Zhang

Journal of Luminescence, 2026, 294, 121884
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Temperature-Dependent Phonon Scattering and Photoluminescence in Vertical MoS2/WSe2 Heterostructures

Wajid Ali, Ye Liu, Ming Huang, Yunfei Xie and Ziwei Li

Nanomaterials, 2023, 13, 2349
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Study of structural stability, mechanical and optoelectronic properties of new earth-abundant Cu2Ni(Sn,Ge,Si)Se4 kesterites for photovoltaic applications

Iskandar Raufov, Dilshod Nematov, Saidjafar Murodzoda, Anushervon Ashurov, Sakhidod Sattorzoda and Kodir Boturov

Theor Chem Acc, 2025, 144
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Study of mechanical, optical, electrical and structural properties of magnesium-based double perovskites Mg2XH6 (X= V, Cr) for hydrogen storage applications using DFT

Rachid Oualaid, Youssef El bid, Najib El Biaze, Rachid Markazi, Khadija El-moudenib, Mohamed Bouzelmad and Abdeljabar Aboulkassim

Solid State Communications, 2025, 404, 116102
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Synthesis and characterization of novel double perovskite K2AgBiBr6

Janaki S, Lephe S, Gifrin Fredik Raj S M, Sahaya Jude Dhas S and Arun Jose L

Optical Materials, 2024, 156, 115941
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First-principles investigation of Sn4+ doping effects on the optoelectronic properties of BaHfS3, BaZrS3, and CaHfS3 chalcogenide perovskites

Mehrunisa Moin, Hairong Zhao, Muhammad Moin, Lizhuang Dong, Abdul Waheed Anwar and Udayabhaskararao Thumu

Results in Physics, 2025, 77, 108462
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Theoretical investigation of the structural stability, electronic and optical properties of the double perovskite Cs2ZrX6 (X=Cl, Br, I)

Jing Liu, Meichen Li, Qiuju Han and Wenzhi Wu

Materials Science in Semiconductor Processing, 2024, 171, 107984
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The effect of uniaxial strain on electronic and optical properties of halide double perovskites Cs2AgXCl6 (X=Sb, Bi): a DFT approach

Y. Wu, G. Xiang, M. Zhang, J. Liu, D. Wei, C. Cheng, J. Leng and H. Ma

Journal of Alloys and Compounds, 2023, 961, 170995
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Enhancing room-temperature gas sensing performance of metal oxide semiconductor chemiresistors through 400 nm UV photoexcitation

Suporna Paul, Emily Resendiz Mendoza, Dung Thi Hanh To, Thomas F. Stahovich, Jennifer Schaefer and Nosang V. Myung

Sensors and Actuators Reports, 2024, 7, 100194
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Design and optimization of lead-free Cs2CuBiCl6 perovskite solar cells through DFT and SCAPS-1D simulations: A focus on optoelectronic, and photovoltaic properties

Md. Tarekuzzaman, Md. Hasin Ishraq, Mufrat Montasir, Wakil Hasan, Hmoud Al-Dmour, O. Alsalmi, Ahmad Hakamy, Md. Rasheduzzaman and Md. Zahid Hasan

Materials Today Communications, 2025, 48, 113593
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Investigating the CsAuX3[X=Cl,Br,I] perovskite materials properties responsible for photovoltaic applications: A first-principles study

Tersoo Atsue and Oluwole E. Oyewande

Computational Materials Science, 2024, 236, 112881
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DFT calculations of optoelectronic, mechanical, and thermodynamic properties of novel Na2TlVO6 perovskite

Asghar Hussain, Muhammad Khuram Shahzad, Ghulam Abbas Ashraf, Muhammad Noman Khan, Naoufel Ben Hamadi, Kenja Ruzimov, Sulton Usanov, Vineet Tirth, Ali Algahtani and N. Sfina

The Journal of Chemical Thermodynamics, 2026, 216, 107662
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