MSc. Thesis Defense: Ali KUMRALBAŞ
Quantum Chemical Modeling of Layered Carbon Materials in Biphenylene and Polymer Networks for Environmental Applications
Ali KUMRALBAŞ
Materials Science and Nano Engineering, MSc., 2025
Thesis Jury
Asst. Prof. Dr. Veli Ongun Özçelik (Thesis Advisor)
Prof. Dr. Gözde İnce
Prof. Dr. Hikmet Hakan Gürel
Date & Time: July 17th, 2025 – 14:30 PM
Place: FENS L045
Zoom linki: https://sabanciuniv.zoom.us/j/
Keywords : Biphenylene, P3HT, Density Functional Theory (DFT), quantum chemical modeling, gas adsorption, charge transfer, heterostructures, environmental applications, two-dimensional materials, conjugated polymers
Abstract
Increasing environmental problems necessitate the development of new generation, environmentally friendly materials in areas such as sustainable energy production, reduction of greenhouse gas emissions and removal of pollutant gases. In this thesis, biphenylene and P3HT materials, two different carbon-based structures, have been extensively investigated by quantum chemical modeling methods in terms of their potential in environmental applications. The calculations were carried out on the basis of Density Functional Theory (DFT). In the first stage of the study, the interactions and adsorption behaviors of H2, O2, N2, CO2, CO and, CH4 gas molecules with the surface were analyzed in detail by creating various vacancy defects in biphenylene structures. In the second stage, the structural, electronic and charge transfer properties of the systems formed by doping halogen (F, Cl) and alkali metal (Li, Na, K) atoms into P3HT polymer were investigated. Finally, both undoped and doped P3HT-biphenylene heterostructures were evaluated in terms of their band structures and charge transfer mechanisms, revealing their potential for environmental functionalization. The findings provide important insights into the usability of these structures in applications such as gas sensing, gas filtration, flexible electronics and energy conversion systems. In this context, the study provides fundamental contributions towards the integration of carbon-based two-dimensional materials and conjugated polymers into environmental technologies.