Md. Safin Alam, Md Saiduzzaman, Arpon Biswas, Tanjun Ahmed et al.
Abstract The current study diligently analyzes the physical characteristics of halide perovskites AGeF 3 (A = K, Rb) under hydrostatic pressure using density functional theory. The goal of this research is to reduce the electronic band gap of AGeF 3 (A = K, Rb) under pressure in order to improve the...
Ning Wang, Menglu Li, Haiyan Xiao, Hengfeng Gong et al.
Recent studies have shown that the two-dimensional semiconductor Bi2O2Se is a promising thermoelectric (TE) material, whereas its TE performance needs to be further improved. By using first-principles methods combined with semi-classical Boltzmann transport theory, we systemically investigate the ef...
Enamul Haque, Md.A. Hossain
In this paper, we have performed a comprehensive set of first-principles calculations to study elastic, electronic, thermodynamic and thermoelectric properties of TaCoSn using density functional theory (DFT). Half-heusler, TaCoSn has been found to be elastically and thermodynamically stable, ductile...
Mehedi Hasan, Sharifa Nasrin, M. Nazrul Islam, Aslam Hossain
A comparative study on mechanical, thermodynamic, electronic, and optical properties has been performed on various compounds having an ABO3, where A = Ba, Ca, Sr and B = Ce, Ti, Zr, perovskite structure using first-principles calculations. These materials’ properties have been thoroughly investigate...
Md. Ferdous Rahman, Md. Azizur Rahman, Md. Rasidul Islam, Avijit Ghosh et al.
Recently, inorganic perovskite materials have been attracting increasing attention owing to their exceptional structural, electronic, and optical characteristics in photovoltaic technology. Ca3AsI3 is a semiconductor material that shares similarities with the group of inorganic metal halide perovski...
Md. Ferdous Rahman, Md. Monirul Islam, Md. Rasidul Islam, Avijit Ghosh et al.
Md. Rasheduzzaman, Khandaker Monower Hossain, S.K. Mitro, M.A. Hadi et al.
First-principles explorations were carried out on the structural, mechanical, thermal, and optical properties of Cr2CoZ (Z = Al, In) inverse-Heuslers for the first time using density functional theory (DFT). The formation enthalpy and elastic constants (satisfied Born criteria), respectively, ensure...
Muhtasim Ali Haq, Md Saiduzzaman, Tariqul Islam Asif, Ismile Khan Shuvo et al.
in microelectronics, integrated circuits, QLED, OLED, solar cells, waveguides, solar heat reduction materials, and surgical instruments has been suggested through deep optical analysis. The use of external hydrostatic pressure has a considerable impact on the mechanical properties of this material, ...
Adil Es‐Smairi, Samah Al‐Qaisi, N. Sfina, Abderrazak Boutramine et al.
ABSTRACT Halide perovskites have gained significant attention due to their tunable bandgaps and environmentally friendly properties, making them strong candidates for advanced optoelectronic applications. In this study, we employed the FP‐LAPW method to explore the structural, electronic, and optica...
Md. Lokman Ali, Md. Zahidur Rahaman
By using first principles calculation dependent on the density functional theory (DFT), we have investigated the mechanical, structural properties and the Debye temperature of Fe 2 ScM (M=P and As) compounds under various pressures up to 60 GPa. The optical properties have been investigated under ze...
R. Majumder, Md. Moazzem Hossain
The structural, electronic, elastic, mechanical, thermodynamic and optical properties of LuPtBi half-Heusler compound have been demonstrated thoroughly in this study for the first time using DFT-based calculations implemented in the CASTEP code. The optimized unit cell parameters show more compatibi...
Mohammad Abdur Rashid, Md Saiduzzaman, Arpon Biswas, Khandaker Monower Hossain
Abeer A. Hassan, MOST. Sadia Islam Ria, Avijit Ghosh, H.A. Alrafai et al.
F. Parvin, Md.A. Hossain, I. Ahmed, K. Akter et al.
We have explored the mechanical, electronic, optical and thermoelectric properties of p-type half-Heusler compound BaAgP for the first time using density functional theory based calculations. Our calculated lattice parameters are in good agreement with the experimental values. The mechanical and dyn...
Abderrazak Boutramine, Samah Al‐Qaisi, Saidi Samah, Afaf Khadr Alqorashi et al.