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Mr Habib Ullah



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I'm a Ph.D student under the supervision of Dr. Asif, Prof. Tapas and Dr. Steven Hepplestone. My Ph.D thesis focuses upon "First-Principles Density Functional Theory Study of Novel Materials for Solar Energy Conversion and Environment Applications". Means, how earth abundant chemical materials can be designed, synthesize and fabricate, to efficiently capture Sunlight and generate Solar Fuel or Electricity. Basically, my research has three major sections! (I) Theoretical modeling of energy materials such as Metal oxides, Perovskites and Polymers for Photocatalysis, Dye-Sensitized Solar Cell and Photovoltaic. (II) Synthetic approach of the successfully predicted theoretical effort and (III) Device fabrication. Density functional theory (DFT) will be used for molecular and periodic boundary condition (PBC) simulations. Theoretical simulations such as DOS, PDOS, Band Structure, Effective masses of Electron and Hole, Electron-Phonon coupling, Charge transferring, Reorganization energy, Open-Circuit Voltage, Interaction energy, Molecular Orbitals, and UV/Vis-near-IR Spectroscopy will be carried out. VASP, Quantum Espresso, Crystal 09, QuantumWise-ATK, Gaussian 09 and VESTA softwares will be used for the mentioned calculations. A range of analytical techniques such as Gas Chromatography, Electro-analytical techniques, Cyclo-voltammetry, Impedance Spectroscopy, and Incident Photon to Electron Conversion Efficiency and nanomaterials characterization techniques such as XRD, AFM, SEM, TGA, and UV-Vis absorption will be employed in the experimental side.

Research Collaboration

  • Alessandro Troisi Group - Department of Chemistry - University of Warwick, UK
  • Smagul Karazhanov Group - IFE—Institutt for Energiteknikk, Oslo Norway
  • Neil Allan Group - School of Chemistry - University of Bristal, UK
  • Mohd Asri Group - Solar Energy Research Institute - National University of Malaysia, Malaysia
  • Michael Graetzel Group - Institute of Chemical Sciences - EPFL, Switzerland
  • Khurshid Ayub Group - Department of Chemistry - COMSATS Abbottabad, Pakistan
  • Salma Bilal Group - National Centre of Excellence in Physical Chemistry, University of Peshawar, Pakistan
  • Anwar-ul-Haq Ali Shah Group - Institute of Chemical Sciences, University of Peshawar, Pakistan

Research interests

  • Theoretical Insights into the Mechanism of Visible Light Photocatalysis (Water Splitting)
  • Design of All Solid-State Dye-Sensitized Solar Cells with High Efficiency 
  • Modeling of Donor-Acceptor Conducting Polymers for Organic Photovoltaics
  • Electron-Hole Mobility (Photocarrier Dynamic) and Non-Covalent Interaction
  • Ultrafast Studies of Photoexcited Electron Dynamics in Metal Oxides
  • Molecular Dynamic and Quantum Mechanic Simulations for Energy Materials
  • Electronic Nose
  • Organic Light Emitting Diodes



2011-2014 Teaching Assistant, Institute of Chemical Sciences, University of Peshawar, Pakistan


  • University of Exeter, Penryn Campus, College Funded Ph.D Studentship.
  • 2014 University of Newcastle (Australia) International Postgraduate Research Scholarship. Not Availed
  • "Study in Anhui" Scholarship for Ph.D study at the USTC (China). Not Availed