Strain Engineering of BX(X= P, As and Sb)monolayers; A First Principle Study

Abstract

I hold an MPhil degree in Physics from Abbottabad University of Science and Technology, Pakistan, with research experience in computational materials physics and Density Functional Theory (DFT). My MPhil research focused on the strain engineering of two-dimensional BX (X = P, As and Sb) monolayers using first-principles calculations. I investigated their structural, electronic, optical, and thermoelectric properties under different tensile and compressive strain conditions. My work involved electronic band structures, density of states, optical properties, Seebeck coefficient, electrical conductivity, and power factor calculations. I have practical experience with DFT-based computational tools, including VASP, Quantum ESPRESSO, VESTA, BoltzTraP, and Linux/Ubuntu, along with Python and LaTeX. My research interests include two-dimensional materials, van der Waals heterostructures, phonon and vibrational properties, band-gap engineering, optoelectronic and photocatalytic properties, and thermoelectric materials. I have also contributed to research publications and scientific presentations, including work on MXene-based materials. My long-term research goal is to develop a deeper understanding of advanced functional materials through computational modeling and first-principles simulations, with particular emphasis on designing novel materials for energy, electronic, and optoelectronic applications. I am highly motivated to pursue doctoral research and contribute to innovative computational materials research in an international scientific environment.

Keywords: Density Functional Theory; Two-Dimensional Materials; Computational Materials Physics