All Stories

  1. Enhanced photocatalytic oxygen evolution performance of Ba3NF3: A first‑Principles DFT study of biaxial Strain–Tuned electronic and optical properties

    Article • Computational Materials Science, October 2025, Elsevier

    Md. Sakib Hasan Khan

  2. Recent advances in electrochemical CO2 reaction to C3 + products

    Article • Next Materials, July 2025, Elsevier

    Md. Sakib Hasan Khan

  3. Study on strain-tuned structural, mechanical, electronic, and optical properties of cubic SiSnO3 perovskite from DFT and GW0 scheme

    Article • AIP Advances, April 2025, American Institute of Physics

    Md. Sakib Hasan Khan

  4. NO2 and SO2 adsorption and sensing on Janus B2SeTe: unveiling its electronic, optical, and magnetic properties through DFT and COMSOL

    Article • RSC Advances, January 2025, Royal Society of Chemistry

    Md. Sakib Hasan Khan

  5. Superior selectivity for NH3 (NO2) gas molecules in In2SSe (Ga2SSe) Janus materials: a first-principles study

    Article • Physica Scripta, August 2024, Institute of Physics Publishing

    Md. Sakib Hasan Khan

  6. Bandgap engineering and enhanced optical properties of Hf3X2O2 (X = N, P, As) novel 2D MXene structures using first-principles study

    Article • AIP Advances, April 2024, American Institute of Physics

    Md. Sakib Hasan Khan

  7. Strain tuned structural, mechanical, electronic, and optical properties of lead-free oxy-nitride SrTaO2N perovskite using first-principles study

    Article • AIP Advances, February 2024, American Institute of Physics

    Md. Sakib Hasan Khan

  8. Metal to semiconductor switching in the AgTe monolayer via decoration with alkali metal and alkaline earth metal atoms: a first-principles perspective

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Md. Sakib Hasan Khan

  9. Intralayer spatial carrier separation capability for visible light driven photocatalytic properties of SnGe2N4-layered nanostructure: A first-principles study

    Article • AIP Advances, July 2023, American Institute of Physics

    Md. Sakib Hasan Khan

  10. Tunable electronic and optical properties of GeC/PtO2 vdW hetero-bilayer using first-principles study

    Article • AIP Advances, June 2023, American Institute of Physics

    Md Tanvir Hasan, Md. Sakib Hasan Khan

  11. Excellent photocatalytic properties in 2D ZnO/SiC van der Waals hetero-bilayers: water-splitting H2-fuel production

    Article • RSC Advances, January 2023, Royal Society of Chemistry

    Md. Sakib Hasan Khan

  12. Bandgap engineering in BP/PtO2 van der Waals (vdW) hetero-bilayer using first-principles study

    Article • AIP Advances, September 2022, American Institute of Physics

    Md Tanvir Hasan, Md. Sakib Hasan Khan

  13. Study of Two-Dimensional Janus WXY (X≠Y= S, Se, and Te) Trilayer Homostructures for Photovoltaic Applications Using DFT Screening of Different Stacking Patterns

    Article • ACS Omega, April 2022, American Chemical Society (ACS)

    Md. Sakib Hasan Khan

  14. Zn, O Co-doped 2D GaN for Visible Light-driven Photocatalytic Water Splitting using First-principles

    Article • December 2021, Institute of Electrical & Electronics Engineers (IEEE)

    Md. Sakib Hasan Khan

  15. Potential Visible-Light Driven PtO₂/GaN vdW Hetero-Bilayer Photocatalysts for Water Splitting Using First-Principles

    Article • IEEE Access, January 2021, Institute of Electrical & Electronics Engineers (IEEE)

    Md. Sakib Hasan Khan

  16. Temperature Induced Anomalous Exciton Localization Dynamics of CH3NH3Pb(I1-xBrx)3 Perovskite Material: A Monte Carlo Simulation

    Article • December 2020, Institute of Electrical & Electronics Engineers (IEEE)

    Md. Sakib Hasan Khan

  17. Electro-Optical Properties of Sputtered Calcium Lead Titanate Thin Films for Pyroelectric Detection

    Article • Micromachines, December 2020, MDPI AG

    Md. Sakib Hasan Khan

  18. Strain-dependent electronic and optical properties of boron-phosphide and germanium-carbide hetero-bilayer: A first-principles study

    Article • AIP Advances, August 2020, American Institute of Physics

    Md Tanvir Hasan, Md. Sakib Hasan Khan

  19. Efficient Triple Junction Organic Solar Cell

    Article • January 2020, Institute of Electrical & Electronics Engineers (IEEE)

    Md. Sakib Hasan Khan

  20. Electronic and Optical Properties of Sn Doped Hexagonal BN Monolayer: A First-principles Study

    Article • January 2020, Institute of Electrical & Electronics Engineers (IEEE)

    Md. Sakib Hasan Khan

  21. Tunable Photocatalytic Properties of Planar GaN/GeC Hetero-Bilayer: Production of H₂ Fuel

    Article • IEEE Access, January 2020, Institute of Electrical & Electronics Engineers (IEEE)

    Md. Sakib Hasan Khan

  22. Effect of the electron blocking layer in dual-wavelength emission of InGaN/GaN MQW light-emitting diodes

    Article • February 2019, Institute of Electrical & Electronics Engineers (IEEE)

    Md. Sakib Hasan Khan

  23. Performance Analysis of Perovskite Solar Cells with Different Structures

    Article • February 2019, Institute of Electrical & Electronics Engineers (IEEE)

    Md. Sakib Hasan Khan