Kanwal, Shamsa Jamil, M Imran Tariq, Saad Ahmed, Afaq Adawi, Hind Al Bahir, Areej Ullah, Saeed Munir, H Bushra Ghani, Muhammad Usman
Published in
Physica Scripta
The investigation into Mn2VSi and Mn2VGe Heusler alloys has yielded crucial insights into their structural, mechanical, thermal, electronic, and magnetic attributes. Employing Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) and Tran Blaha modified Becke Johnson (TB-mBJ) method, these alloys were comprehensively analyze...
Diao, Yu Xia, Sihao
Published in
Physica Scripta
Utilizing first-principles calculations with DFT+U method, the structural, electronic and optical behaviors of AlxGa1-xAs nanowire photocathodes modulated by Al composition and diameter are systematically investigated. The findings reveal that the structural stability of AlxGa1-xAs nanowires is progressively enhanced as either the Al composition or...
Jawad, Muhammad Ajmal Gillani, Syed Sajid Ali
Published in
The European Physical Journal Applied Physics
In the current study, the physicochemical properties of the hydride perovskite XZrH3 (X = Ba, Ca, and Sr) are thoroughly investigated using first-principles calculations. Structural calculations indicate that the BaZrH3, CaZrH3, and SrCuH3, with lattice values of 4.27, 4.01, and 4.12, are synthesizable and thermodynamically stable. The density of s...
Bastante, Pablo Pucher, Thomas Castellanos-Gomez, Andres
Published in
Nanotechnology
Two-dimensional semiconducting materials such as MoS2 have gained significant attention for potential applications in electronic components due to their reduced dimensionality and exceptional electrical and optoelectronic properties. However, when reporting the performance of such 2D-based devices, one needs to consider the effect of the environmen...
Ngo, Huu Thoai
Les progrès en chimie colloïdale ont permis la synthèse de divers nanocristaux colloïdaux (NCs) tels que les boîtes quantiques (QDs), les anneaux quantiques (QRs), les nanoplaquettes (NPLs) et les nanobâtonnets (NRs), caractérisés par des effets de confinement quantique. Parmi eux, les NPLs colloïdales (par exemple, CdSe, PbSe) se distinguent par l...
Ahmed A, Sara Cai, Xinyong M E Ali, Mohanad Ftahi, Waleed Wang, Hongyan
Published in
Physica Scripta
Novel two-dimensional (2D) materials have garnered significant attention for constructing ultra-sensitive gas sensors. This study explores the potential of a novel 2D-GeP3 monolayer for sensing CO, CO2, NO, NO2, O2, and N2 gases using first-principle calculations. The results reveal that the GeP3 monolayer exhibits low sensitivity to CO2 and N2 gas...
Trinh, Thi Hue Ha, Chu Viet Guerrero-Sanchez, J Hoat, D M
Published in
Physica Scripta
In this work, doping with V impurity and VX3 (X = C, N, O, and F) clusters is proposed to modify the electronic and magnetic properties of Janus ZrSSe monolayer. Pristine ZrSSe monolayer is an indirect-gap semiconductor two-dimensional (2D) material with energy gap of 0.73 eV. This value is reduced to 0.13 eV under effects of single Zr vacancy, whi...
Tarekuzzaman, Md Babu, Md Sayedul Islam Rayhan, M A Ahmad, Sohail Rasheduzzaman, Md Choudhury, M S H Moazzam Hossen, M Nasrin, Shamima Hasan, Md Zahid
Published in
Physica Scripta
In this study, we investigated the RNiSb (R = Sc, Y) half-Heusler material for various properties including structural, electronic, mechanical, elastic anisotropic, optical, and thermal properties using Density Functional Theory (DFT) with the Cambridge Serial Total Energy Package (CASTEP) code. Our analysis of the lattice parameters closely aligns...
Jamaï, Ibtissam Ziati, Meryem Bekkioui, Naoual Ez-Zahraouy, Hamid
Published in
Physica Scripta
In this paper, the structural, electronic, and optical properties of XIn2M4 compounds (X = Cd, Zn; M = S, Se, Te), along with thermoelectric and thermodynamic characteristics are studied based on Density Functional Theory (DFT) implemented in wien2k simulation program. Band structure calculations, using the modified Becke–Johnson potential (TB-mBJ)...
Karouchi, Mohamed Ejjabli, Abdelkebir Bajjou, Omar Guerroum, Jamal Al-Hattab, Mohamed Basyooni-M. Kabatas, Mohamed A. Rahmani, Khalid Lachtioui, Youssef
Published in
Frontiers in Materials
In this groundbreaking study, we unveil the remarkable structural, electronic, and optical Properties of the newly discovered double perovskite material, K2AgBiI6, presenting a paradigm shift in materials science. The unique crystal structure and diverse atomic interactions inherent in this double perovskite make it an up-and-coming candidate for v...
