Enhancing detection of thermal runaway gases: Exploiting doping and vacancy effects in GeS quantum dots

Journal Article

2024

Published in: https://doi.org/10.1016/j.mtcomm.2024.110519

Materials Today Communications 41 (2024) 110519

This study investigates chemical modifications on Germanium Sulfide (GeS) quantum dots (QDs) for selective
detection of thermal runaway gases (TRGs). We examine how doping with oxygen, phosphorus, silicon, and
introducing sulfur vacancies at edge and surface regions affect the structural, electronic, and optical properties of
GeS-QDs and their derivatives. Our findings reveal significant changes in bond parameters, formation energy,
electronic band gap, and light absorption behavior. Oxygen doping enhances stability, while other dopants and
sulfur vacancies increase reactivity towards TRGs (H2, CO, CH4, C2H4). All materials show favorable adsorption
for these gases, with C2H4 displaying the strongest binding affinity. Adsorption minimally affects core electronic
structure (HOMO) but shifts surface electronic states (LUMO). Sulfur vacancies reduce the energy gap, enhancing
conductivity and facilitating TRGs detection. These results suggest that GeS-QDs can be effectively tuned for
selective TRG detection by manipulating their chemical composition and surface characteristics.

• Publication Work Type: بحث أصيل