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Exploring the influence of M-anion modifications on the physical properties of lead-free novel halide inorganic compounds Ba 3 MCl 3 (M = N, P, As, Sb)
Md. Al Ijajul Islama b, Md. Ferdous Rahmana b✉, Tanvir Al Galiba b, Mustafa K. A. Mohammedc d✉, Sagar Bhattaraie f, Ahmad Irfang
- aAdvanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur 5400, Bangladesh
- bAdvanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur 5400, Bangladesh. ferdousapee@gmail.com
- cCollege of Remote Sensing and Geophysics, Al-Karkh University of Science, Al-Karkh Side, Haifa St. Hamada Palace, Baghdad 10011, Iraq
- dCollege of Remote Sensing and Geophysics, Al-Karkh University of Science, Al-Karkh Side, Haifa St. Hamada Palace, Baghdad 10011, Iraq. mustafa_kareem97@yahoo.com
- eCentre for Research Impact & Outcome, Chitkara University Institute of Engineering and Technology, Chitkara University, Rajpura, 140401, Punjab, India
- fTechnology Innovation & Development Foundation, Indian Institute of Technology Guwahati, Guwahati, Assam, 781039, India
- gDepartment of Chemistry, College of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia
- ✉Corresponding author
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Abstract
This study investigates the effects of M-anion modifications on lead-free halide inorganic compounds, specifically Ba 3 MCl 3 (M = N, P, As, Sb), using DFT and SCAPS-1D software.

