5 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…