9 citations · 10 across the 10 of their papers we have counts for
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…
Illuminating Stability and Spectral Shifts: A DFT+U Study of Eu-Doped ZnWO for Visible-Light Optoelectronics
Muhammad Tayyab, Sikander Azam, Qaiser Rafiq +5
Tungstate-based oxides have attracted significant attention owing to their excellent structural stability, chemical robustness, and versatile optical properties, making them suitab…
Vanadium-Engineered Co2NiSe4 Nanomaterial: Coupled Thermoelectric, Piezoelectric, and Electronic Optimization via DFT+U for Advanced Energy Applications
Ayesha Riaz, Sikander Azam, Qaiser Rafiq +4
To realize the creation of advanced multifunctional materials in energy storage and conversion technologies, the present research evaluates the structural, electronic, magnetic, th…
First-principles investigation of RbCaH and Cs-doped RbCaH: unveiling their potential for hydrogen storage through mechanical and optoelectronic properties
Sikander Azam, Qaiser Rafiq, Eman Ramadan Elsharkawy +4
This study uses the density functional theory (DFT) approach with GGA-PBE to assess the effect of substituting alkali metals in RbCaH and Cs-doped RbCaH on their…
Band Structure Engineering, Optical, Transport, and Photocatalytic Properties of Pristine and Doped Nb3O7(OH): A Systematic DFT Study
Wilayat Khan, Alishba Tariq, Jan Minar +4
Nb3O2(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various phot…