41 citations · 56 across the 7 of their papers we have counts for
8 papers · 1 filter
Outstanding figure of merit at high temperature for DFT-based predicted double perovskite oxides, Ba2GaXO6 (X = V, Nb, Ta)
S. S. Saif, M. M. Hossain, M. A. Ali
Thermoelectric materials with a high figure of merit (ZT) are highly demanded for a sustainable solution to the energy crisis. In this study, we have predicted three new double per…
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…
Impact of reaction temperatures on the particle size of V2O5 synthesized by facile hydrothermal technique and their auspicious photocatalytic performance in dye degradation
M. A. Jalil, M. N. I. Khan, S. Mandal +5
In this study, a complete study of the effect of hydrothermal reaction temperatures on the synthesis and physical properties of V2O5 using the green facile mild hydrothermal method…
Comparative study of Mo2Ga2C with superconducting MAX phase Mo2GaC: a first-principles calculations
M. A. Ali, M. R. Khatun, N. Jahan +1
The structural, electronic, optical and thermodynamic properties of Mo2Ga2C are investigated using density functional theory (DFT) within the generalized gradient approximation (GG…