87 citations · 555 across the 37 of their papers we have counts for
34 papers · 1 filter
DFT prediction of new o-MAX phases: Mo2A2AlC3 (A = Zr, Nb, Ta) for next-generation thermal barrier coatings
M. I. A. Tanim, C. Talukder, S. S. Saif +5
The incorporation of o-MAX phases, characterized by out-of-plane atomic arrangements, provides valuable extensions to the MAX phase family, driven by their superior thermomechanica…
Investigation of the Pressure Dependent Physical Properties of MAX Phase Ti2AlX (X = B, C, and N) Compounds: A First-Principles Study
M. I. Naher, M. Montasir, M. Y. H. Khan +6
The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first time applying density function…
DFT exploration of novel direct band gap semiconducting halide double perovskites, A2AgIrCl6 (A = Cs, Rb, K), for solar cells application
M. A. Rayhan, M. M. Hossain, M. M. Uddin +2
Double perovskite halides are promising materials for renewable energy production, meeting the criteria to address energy scarcity issues. As a result, studying these halides could…
DFT mediated X2AuYZ6 (X= Cs, Rb; Z= Cl, Br, I) double Perovskites for photovoltaic and wasted heat management device applications
S. Mahmud, M. A. Ali, M. M. Hossain +1
This paper presents the phase stability, opto-electronic and thermo-electric behavior of X2AuYZ6 (X = Cs, Rb; Z = Cl/Br/I) double perovskite halides by using the DFT method. The co…
Oxysulfide Perovskites: Reduction of the Electronic Band Gap of RbTaO3 by Sulfur Substitution to Enhance Prospective Solar Cell and Thermoelectric Performances
H. Akter, M. A. Ali, M. M. Hossain +2
In this study, the effects of sulfur substitution on the structural, mechanical, electronic, optical, and thermodynamic properties of RbTaO3-xSx have been investigated using the WI…
DFT aided prediction of phase stability, optoelectronic and thermoelectric properties of A2AuScX6 (A= Cs, Rb; X= Cl, Br, I) double perovskites for energy harvesting technology
S. Mahmud, M. A. Ali, M. M. Hossain +1
In this work, density functional theory (DFT) is used to find out the ground state structures of A2AuScX6 (A= Cs, Rb; X= Cl, Br, I) double Perovskite (DP) halides for the first tim…