10 papers
Dynamical stability and multifunctional properties of Ni2+/Pr3+ co-doped CsPbCl3 perovskite: insights from first-principles lattice dynamics and carrier transport
Sikander Azam, Asif Zaman, Qaiser Rafiq +2
All inorganic halide perovskites offer promising optoelectronic properties at low cost, but their structural softness and thermal instability limit applications. Density functional…
Defect-Engineered Multifunctionality in Cu-Doped Bi2Te2: Interplay of Thermoelectric, Piezoelectric, and Optoelectronic Properties from First-Principles Insights
Muhammad Usman Javed, Sikander Azam, Qaiser Rafiq +1
Defect engineering can improve the linked charge, spin, and lattice behavior of thermoelectric topological insulators. Using density functional theory with spin orbit coupling, we…
Engineering Multifunctional Response in Monolayer Fe3O4 via Zr Adsorption: From Half-Metallicity to Enhanced Piezoelectricity
Sikander Azam, Qaiser Rafiq, Rajwali Khan +1
Two-dimensional (2D) magnetic oxides are increasingly studied for their multifunctional potential in fields like spintronics, optoelectronics, and energy conversion. In this resear…
Intermediate-Band Formation in Tm3+-doped Ca2SnO4: A Wide-Gap Oxide Host for Visible-Light Absorption and Energy Applications
Shah Hussain, Sikander Azam, Umme Habiba +4
Rare earth doping is an effective way to convert chemically stable oxides into multifunctional materials with coupled electronic, optical, and magnetic properties. We present first…
Rare-Earth Engineering of NaAlO3 Perovskites Unlocks Unified Optoelectronic, Thermoelectric, and Spintronic Functionalities
Muhammad Imran, Sikander Azam, Qaiser Rafiq +1
Perovskite oxides are promising for energy and quantum technologies, but wide-gap hosts such as NaAlO3 suffer from deep-UV absorption and limited carrier transport. Using first-pri…
Exploring Chalcogen Influence on Sc2BeX4 (X = S, Se) for Green Energy Applications Using DFT
Ahmad Ali, Haris Haider, Sikander Azam +3
We present a first-principles density functional theory study of the structural, electronic, optical, and thermoelectric properties of Sc2BeX4 (X = S, Se) chalcogenides for energy…