@article{saiduzzaman_ahmed_hossain_biswas_mitro_sultana_alam_ahmad_2023, title={Band gap tuning of non-toxic Sr-based perovskites CsSrX3 (X = Cl, Br) under pressure for improved optoelectronic applications}, url={https://doi.org/10.1016/j.mtcomm.2022.105188}, DOI={10.1016/j.mtcomm.2022.105188}, abstractNote={For technological applications in optoelectronic devices, non-toxic halide perovskite materials' have crucial inherent and enhanced properties. From this perspective, the current article provides a brief summary of the physical characteristics of cubic halide perovskites CsSrX3 (X = Cl, Br), using first-principles theory, which is carried out and evaluated at hydrostatic pressures of zero to 80 GPa. The structural, electrical, optical, mechanical, and elastic anisotropic properties of these compounds are investigated to determine their potential use in optoelectronic sectors. In accordance with previously published data, the lattice parameters and cell volumes demonstrate a decreasing trend when the pressure is increased. The narrowing of the band gaps of the compounds with increasing pressure is carefully explored using band structure and density of states calculations. The wide to narrowing band gaps and the indirect to direct band gaps are considerable phenomena resulting to the use in optoelectronic devices of those materials. Furthermore, it is also observed that the band gap shifted from ultra-violet to visible zone at 80 GPa for both the perovskite materials. The ionic and covalent bonds between Cs-Cl/Br and Sr-Cl/Br are verified, and their lengths are estimated. Most importantly, a higher static dielectric constant, largest absorption spectra in the ultraviolet energy region, and the reflectance of 7.5–18% (bellow 20%) in the visible region is the indication of suitability in optoelectronic devices like UV detectors, anti-reflection coatings in solar panels, OLED, QLED, and waveguides etc. applications under the given pressure conditions. In addition, increased pressure enhances the optical properties, suggesting that they are capable of being employed in the mentioned devices functioning in the visible and ultraviolet spectrums. The study of formation enthalpy, tolerance factor, and Born criteria of CsSrCl3 and CsSrBr3 materials suggested that both are thermodynamically and mechanically stable at specified pressures. Furthermore, hydrostatic pressure retains a crucial impact on the mechanical behavior of semiconductors while holding their stability. Additionally, the calculated hardness and machinability index lead in conventional applications of both perovskites. Besides, the calculation of several anisotropy indices reveals anisotropic nature, and this nature is also presented by 3D contour plots. In conclusion, the overall study of these two non-toxic perovskites can guide the scientific research community in future investigations in the laboratory.}, journal={Materials Today Communications}, author={Saiduzzaman, Md and Ahmed, Tanjun and Hossain, Khandaker Monower and Biswas, Arpon and Mitro, S.K. and Sultana, Aldina and Alam, Md Safin and Ahmad, Sohail}, year={2023}, month={Mar} }
 @article{sultana_saiduzzaman_hossain_ahmed_alam_biswas_molla_sohail_mitro_2023, title={Enhanced optoelectronic activity of lead-free halide perovskites KMBr<sub>3</sub> (M = Ge, Sn) under hydrostatic pressure}, volume={98}, url={http://dx.doi.org/10.1088/1402-4896/acda66}, DOI={10.1088/1402-4896/acda66}, abstractNote={Abstract}, number={7}, journal={Physica Scripta}, publisher={IOP Publishing}, author={Sultana, Aldina and Saiduzzaman, Md and Hossain, Khandaker Monower and Ahmed, Tanjun and Alam, Safin and Biswas, Arpon and Molla, Riaz and Sohail and Mitro, S K}, year={2023}, month={Jun}, pages={075915} }
 @article{mitro_saiduzzaman_biswas_sultana_hossain_2022, title={Electronic phase transition and enhanced optoelectronic performance of lead-free halide perovskites AGeI<sub>3</sub> (A = Rb, K) under pressure}, volume={31}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-85129266483&partnerID=MN8TOARS}, DOI={10.1016/j.mtcomm.2022.103532}, abstractNote={The interests and priorities of lead-free halide perovskites are receiving more attention from the research community due to their various strata of scientific and engineering disciplines. As a consequence of the potentiality in practical applications, this study is inclined to investigate the physical properties with and without the application of hydrostatic pressure of lead-free halide perovskites AGeI3 (A = Rb, K) by employing the ab-initio calculations based on the density functional theory. The calculated structural parameters are well agreed with the previously studied data, which ensures the accuracy of present calculations. Most importantly, the calculated electronic band structures reveal that at 0–2 GPa, both the perovskites under study exhibit semiconducting nature. But above 2 GPa, they show metallic nature and the density of states ensure these two natures of the studied lead-free halide perovskites. Besides, under high pressure, the bond length of Rb/K–I and Ge–I steadily decrease and both compounds will exhibit stronger bonding at high pressure. The charge density maps calculation confirms the ionic and covalent bonding nature of Rb/K–I and Ge–I. The various optical properties at high pressure indicate that the impending candidacy of RbGeI3 and KGeI3 materials for optoelectronic and solar cells applications is better than that of zero pressure. In addition, the calculated elastic constants are listed and discussed in the section of mechanical properties. Both compounds are ductile, with KGeI3 having a higher ductility that increases with pressure. Finally, the anisotropy calculations indicate that the induced pressure can enhance the anisotropic nature of RbGeI3 and KGeI3. The present study would provide a comprehensive scientific understanding and detailed information about the chosen systems to the researchers as well as readers.}, journal={Materials Today Communications}, author={Mitro, S.K. and Saiduzzaman, M. and Biswas, A. and Sultana, A. and Hossain, K.M.}, year={2022} }
 @article{alam_saiduzzaman_biswas_ahmed_sultana_hossain_2022, title={Tuning band gap and enhancing optical functions of AGeF<sub>3</sub> (A = K, Rb) under pressure for improved optoelectronic applications}, volume={12}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-85130389952&partnerID=MN8TOARS}, DOI={10.1038/s41598-022-12713-4}, abstractNote={Abstract}, number={1}, journal={Scientific Reports}, author={Alam, M.S. and Saiduzzaman, M. and Biswas, A. and Ahmed, T. and Sultana, A. and Hossain, K.M.}, year={2022} }
 @article{biswas_alam_sultana_ahmed_saiduzzaman_hossain_2021, title={Effects of Bi and Mn codoping on the physical properties of barium titanate: investigation via DFT method}, volume={127}, url={http://dx.doi.org/10.1007/s00339-021-05094-4}, DOI={10.1007/s00339-021-05094-4}, number={12}, journal={Applied Physics A}, publisher={Springer Science and Business Media LLC}, author={Biswas, Arpon and Alam, Md. Safin and Sultana, Aldina and Ahmed, Tanjun and Saiduzzaman, Md and Hossain, Khandaker Monower}, year={2021}, month={Dec} }
 @article{ahmed_roknuzzaman_sultana_biswas_alam_saiduzzaman_hossain_2021, title={Physical properties of rare earth perovskites CeMO3 (M = Co, Cu) in the context of density functional theory}, volume={29}, url={http://dx.doi.org/10.1016/j.mtcomm.2021.102973}, DOI={10.1016/j.mtcomm.2021.102973}, abstractNote={This study deals with the density functional theory to investigate the physical properties of rare earth oxides CeMO3 (M = Co, Cu) by addressing the role of metal (Co/Cu) substitution. The optimized lattice parameters are in excellent accordance with experimental findings. The electronic band structure and density of states reveal the metallic nature of CeMO3. There is a considerable change in band structure after substituting Co with Cu. Optical properties show some interesting results suggesting that CeMO3 (M = Co, Cu) is viable for UV detectors, anti-reflection coatings, solar cells, and other optoelectronic devices. The investigation of mechanical properties enumerates the mechanical stability, ductility, and machinability of the studied perovskites. The elastic anisotropy indices show the anisotropic behavior of the materials. Furthermore, CeCuO3 appears to be more promising for thermal barrier coating than that of CeCoO3.}, journal={Materials Today Communications}, publisher={Elsevier BV}, author={Ahmed, Tanjun and Roknuzzaman, Md and Sultana, Aldina and Biswas, Arpon and Alam, Md. Safin and Saiduzzaman, Md and Hossain, Khandaker Monower}, year={2021}, month={Dec}, pages={102973} }