Waqas Zulfiqar

Postdoctoral Researcher in theoretical condensed matter physics

Research Expertise

Condensed Matter Physics
Physical Chemistry
Renewable Energy
Light-Matter Interactions
Environmental Engineering
Environmental Chemistry
Pollution
Materials Chemistry
Atomic and Molecular Physics, and Optics
Electrical and Electronic Engineering
Physical and Theoretical Chemistry
Mechanical Engineering
Mechanics of Materials
Metals and Alloys
Energy Engineering and Power Technology
Fuel Technology
Renewable Energy, Sustainability and the Environment
Electronic, Optical and Magnetic Materials

About

Adept in performing atomistic simulations, specializing in the realm of light-matter interactions. Proficiently model and analyze the dynamic interplay between light and matter, spanning diverse applications. Skillfully leverage computational techniques to unravel the complexities of these interactions, contributing to advancements in various scientific and technological domains i.e., hydrogen production, solar cell, photocatalytic water purification and electrochromic devices.

Publications

Pb2+ ions mobility perturbation by iron particles during electrokinetic remediation of contaminated soil

Chemosphere / Feb 01, 2017

Zulfiqar, W., Iqbal, M. A., & Butt, M. K. (2017). Pb2+ ions mobility perturbation by iron particles during electrokinetic remediation of contaminated soil. Chemosphere, 169, 257–261. https://doi.org/10.1016/j.chemosphere.2016.11.083

Revisiting the structural, electronic and photocatalytic properties of Ti and Zr based perovskites with meta-GGA functionals of DFT

Journal of Materials Chemistry C / Jan 01, 2021

Zulfiqar, W., Alay-e-Abbas, S. M., Abbas, G., Laref, A., Larsson, J. A., & Shaukat, A. (2021). Revisiting the structural, electronic and photocatalytic properties of Ti and Zr based perovskites with meta-GGA functionals of DFT. Journal of Materials Chemistry C, 9(14), 4862–4876. https://doi.org/10.1039/d0tc05964a

Investigation of structural, electronic and optical properties of (V+P)-doped BaZrO3 for photocatalytic applications using density functional theory

Journal of Physics and Chemistry of Solids / Dec 01, 2020

Akhtar, S., Alay-e-Abbas, S. M., Batool, J., Zulfiqar, W., Laref, A., Abbas, G., & Amin, N. (2020). Investigation of structural, electronic and optical properties of (V+P)-doped BaZrO3 for photocatalytic applications using density functional theory. Journal of Physics and Chemistry of Solids, 147, 109662. https://doi.org/10.1016/j.jpcs.2020.109662

Structure inversion asymmetry enhanced electronic structure and electrical transport in 2D A3SnO (A = Ca, Sr, and Ba) anti-perovskite monolayers

Nano Research / Jul 12, 2022

Alay-e-Abbas, S. M., Abbas, G., Zulfiqar, W., Sajjad, M., Singh, N., & Larsson, J. A. (2022). Structure inversion asymmetry enhanced electronic structure and electrical transport in 2D A3SnO (A = Ca, Sr, and Ba) anti-perovskite monolayers. Nano Research, 16(1), 1779–1791. https://doi.org/10.1007/s12274-022-4637-3

Accurate first-principles evaluation of structural, electronic, optical and photocatalytic properties of BaHfO3 and SrHfO3 perovskites

Journal of Alloys and Compounds / Feb 01, 2022

Ahmed, S., Zulfiqar, W., Javed, F., Arshad, H., Abbas, G., Laref, A., & Alay-e-Abbas, S. M. (2022). Accurate first-principles evaluation of structural, electronic, optical and photocatalytic properties of BaHfO3 and SrHfO3 perovskites. Journal of Alloys and Compounds, 892, 162071. https://doi.org/10.1016/j.jallcom.2021.162071

Oxygen-vacancy-induced magnetism in anti-perovskite topological Dirac semimetal Ba3SnO

Physical Chemistry Chemical Physics / Jan 01, 2021

Batool, J., Alay-e-Abbas, S. M., Johansson, G., Zulfiqar, W., Danish, M. A., Bilal, M., Larsson, J. A., & Amin, N. (2021). Oxygen-vacancy-induced magnetism in anti-perovskite topological Dirac semimetal Ba3SnO. Physical Chemistry Chemical Physics, 23(43), 24878–24891. https://doi.org/10.1039/d1cp03989j

Improved thermodynamic stability and visible light absorption in Zr+X codoped (X = S, Se and Te) BaTiO3 photocatalysts: A first-principles study

Materials Today Communications / Aug 01, 2022

Zulfiqar, W., & Alay-e-Abbas, S. M. (2022). Improved thermodynamic stability and visible light absorption in Zr+X codoped (X = S, Se and Te) BaTiO3 photocatalysts: A first-principles study. Materials Today Communications, 32, 103867. https://doi.org/10.1016/j.mtcomm.2022.103867

Stabilizing the dopability of chalcogens in BaZrO3 through TiZr co-doping and its impact on the opto-electronic and photocatalytic properties: A meta-GGA level DFT study

International Journal of Hydrogen Energy / Mar 01, 2024

Zulfiqar, W., Javed, F., Abbas, G., Larsson, J. A., & Alay-e-Abbas, S. M. (2024). Stabilizing the dopability of chalcogens in BaZrO3 through TiZr co-doping and its impact on the opto-electronic and photocatalytic properties: A meta-GGA level DFT study. International Journal of Hydrogen Energy, 58, 409–415. https://doi.org/10.1016/j.ijhydene.2024.01.202

Elucidating the Surface Properties of Sr3PbO Inverse‐Perovskite Topological Insulator: A First‐Principles Study

physica status solidi (b) / Dec 12, 2023

Bilal, M., Alay-e-Abbas, S. M., Abbas, G., Javed, F., Zulfiqar, W., & Amin, N. (2023). Elucidating the Surface Properties of Sr3PbO Inverse‐Perovskite Topological Insulator: A First‐Principles Study. Physica Status Solidi (b). Portico. https://doi.org/10.1002/pssb.202300373

Electroosmotic Flow in Porous Media

SpringerReference

Electroosmotic Flow in Porous Media. (n.d.). In SpringerReference. Springer-Verlag. https://doi.org/10.1007/springerreference_66684

Cation and Anion Electro-Migration during ElectroKinetic Treatment for Nickel Chloride Contaminated Soil

International Journal of Environmental Sciences & Natural Resources / Jun 16, 2017

Zulfiqar, W. (2017). Cation and Anion Electro-Migration during ElectroKinetic Treatment for Nickel Chloride Contaminated Soil. International Journal of Environmental Sciences & Natural Resources, 2(5). https://doi.org/10.19080/ijesnr.2017.02.555597

Education

Government College University, Faisalabad

Ph.D, Theoretical Condensed Matter Physics / February, 2023

Faisalabad

Experience

University of Namur, Belgium

Postdoctoral Researcher / February, 2023Present

Computational materials modeling of 3D, 2D and 1D materials

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