Unlocking the narrow bandgap investigations of perovskite JHgF3 (J = Li, Na, and Rb) materials: Computational predictions for optoelectronic devices
In the current day, light control has become a significant issue that perovskite materials can help with. The physical properties of halide perovskite JHgF3 (where J = Li, Na, and Rb) materials are examined for this purpose utilizing the GGA-PBE exchange correlation-functional and first principle co...
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| Published in: | The Journal of physics and chemistry of solids Vol. 203; p. 112729 |
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| Main Authors: | , , , , , , , , , , |
| Format: | Journal Article |
| Language: | English |
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Elsevier Ltd
01.08.2025
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| ISSN: | 0022-3697 |
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| Abstract | In the current day, light control has become a significant issue that perovskite materials can help with. The physical properties of halide perovskite JHgF3 (where J = Li, Na, and Rb) materials are examined for this purpose utilizing the GGA-PBE exchange correlation-functional and first principle computations (CASTEP). The compounds are cubic in shape, with five atoms per unit cell, and their space group is Pm3 m (221). Calculations reveal that the band structure of JHgF3 (where J = Li, Na, and Rb) exhibits a semiconductor nature with band gaps of 0.44, 0.45, and 0.62 eV. Perovskite materials' band structure graphs, partial DOS, and density of states (DOS) all clearly demonstrate their semi conductive characteristics. The JHgF3 (J = Li, Na, and Rb) compound is evaluated on the based of its mechanical aspects, including modulus (B, E, G), Poisson's ratiosvp (0.37, 0.36, and 0.34), Pugh's ratio (3.54, 3.43, and 3.82), mechanical index (14.020, 6.001, and 1.788), Cauchy pressure (22.585, 23.806, and 18.322), and hardness H (1.044, 1.265, and 1.688). In order to identify the light-matter interactions, the optical characteristics of JHgF3 have also been investigated and assessed. The study looks at thermodynamic parameters such as Debye temperature, melting temperature, sound velocity, and compressibility. The physical characteristics of the materials under study indicate that JHgF3 is appropriate for use in optoelectronic gadgets and applications.
•JHgF3 (J = Li, Na, and Rb) perovskites have been investigated using DFT.•Compounds are found to be energetically, mechanically and dynamically stable.•Achieved narrow bandgap, higher effective light absorption, for optoelectronics applications. |
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| AbstractList | In the current day, light control has become a significant issue that perovskite materials can help with. The physical properties of halide perovskite JHgF3 (where J = Li, Na, and Rb) materials are examined for this purpose utilizing the GGA-PBE exchange correlation-functional and first principle computations (CASTEP). The compounds are cubic in shape, with five atoms per unit cell, and their space group is Pm3 m (221). Calculations reveal that the band structure of JHgF3 (where J = Li, Na, and Rb) exhibits a semiconductor nature with band gaps of 0.44, 0.45, and 0.62 eV. Perovskite materials' band structure graphs, partial DOS, and density of states (DOS) all clearly demonstrate their semi conductive characteristics. The JHgF3 (J = Li, Na, and Rb) compound is evaluated on the based of its mechanical aspects, including modulus (B, E, G), Poisson's ratiosvp (0.37, 0.36, and 0.34), Pugh's ratio (3.54, 3.43, and 3.82), mechanical index (14.020, 6.001, and 1.788), Cauchy pressure (22.585, 23.806, and 18.322), and hardness H (1.044, 1.265, and 1.688). In order to identify the light-matter interactions, the optical characteristics of JHgF3 have also been investigated and assessed. The study looks at thermodynamic parameters such as Debye temperature, melting temperature, sound velocity, and compressibility. The physical characteristics of the materials under study indicate that JHgF3 is appropriate for use in optoelectronic gadgets and applications.
•JHgF3 (J = Li, Na, and Rb) perovskites have been investigated using DFT.•Compounds are found to be energetically, mechanically and dynamically stable.•Achieved narrow bandgap, higher effective light absorption, for optoelectronics applications. |
| ArticleNumber | 112729 |
| Author | Rekha, M.M. Pandey, Vivek Kumar Oza, Ankit D. Tirth, Vineet Hussien, Mohamed Jayabalan, Karthikeyan Kumar, Abhinav Hussain, Shoukat Sfina, N. Pattanayak, Binayak Shahzad, Muhammad Khuram |
| Author_xml | – sequence: 1 givenname: Muhammad Khuram surname: Shahzad fullname: Shahzad, Muhammad Khuram email: khuram_chukhia@yahoo.com organization: Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan – sequence: 2 givenname: Shoukat orcidid: 0000-0002-7472-0006 surname: Hussain fullname: Hussain, Shoukat organization: Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan – sequence: 3 givenname: Abhinav surname: Kumar fullname: Kumar, Abhinav email: drabhinav@ieee.org organization: Department of Nuclear and Renewable Energy, Ural Federal University Named After the First President of Russia Boris Yeltsin, Ekaterinburg, 620002, Russia – sequence: 4 givenname: M.M. surname: Rekha fullname: Rekha, M.M. organization: Department of Chemistry and Biochemistry, School of Sciences, JAIN (Deemed to be University), Bangalore, Karnataka, India – sequence: 5 givenname: Binayak surname: Pattanayak fullname: Pattanayak, Binayak organization: Department of Mechanical Engineering, Siksha 'O' Anusandhan (Deemed to be University), Bhubaneswar, Odisha, 751030, India – sequence: 6 givenname: Karthikeyan surname: Jayabalan fullname: Jayabalan, Karthikeyan organization: Department of Chemistry, Sathyabama Institute of Science and Technology, Chennai, Tamil Nadu, India – sequence: 7 givenname: Vivek Kumar surname: Pandey fullname: Pandey, Vivek Kumar organization: Centre for Research Impact & Outcome, Chitkara University Institute of Engineering and Technology, Chitkara University, Rajpura, 140401, Punjab, India – sequence: 8 givenname: Ankit D. surname: Oza fullname: Oza, Ankit D. organization: University Centre for Research and Development, Chandigarh University, Mohali, Punjab, 140413, India – sequence: 9 givenname: Vineet orcidid: 0000-0002-8208-7183 surname: Tirth fullname: Tirth, Vineet organization: Central Labs, King Khalid University, AlQura'a, P.O. Box 960, Abha, Saudi Arabia – sequence: 10 givenname: Mohamed orcidid: 0000-0002-3551-9078 surname: Hussien fullname: Hussien, Mohamed organization: Central Labs, King Khalid University, AlQura'a, P.O. Box 960, Abha, Saudi Arabia – sequence: 11 givenname: N. surname: Sfina fullname: Sfina, N. organization: College of Sciences and Arts in MahayelAsir, Department of Physics, King Khalid University, Abha, 61413, Saudi Arabia |
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| Title | Unlocking the narrow bandgap investigations of perovskite JHgF3 (J = Li, Na, and Rb) materials: Computational predictions for optoelectronic devices |
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