A Comparative Analysis Between Ga-MoS₂ and Al-MoS₂ as Gas Sensors for Sensing SF₆ Decomposition Gases

In this research paper, we investigate and compare two metal-doped 2D transition metal dichalcogenide (TMD) materials, specifically Ga-doped MoS (Ga-MoS ${ }_{2}$) and Al-doped MoS<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> (Al-MoS2), to evaluate their potential as gas sensors. These materials are studied for their ability to adsorb three key decomposition gases of sulfur hexafluoride (SF<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">6</inf>), namely sulfur dioxide (SO<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf>), thionyl fluoride (SOF<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf>), and sulfuryl fluoride ($\mathrm{SO}_{2} \mathrm{~F}_{2}$). Using first-principles density functional theory (DFT), we calculate various parameters including the adsorption energies, density of states (DOS), band structure, and partial density of states (PDOS) for both $\mathrm{Ga}_{-} \mathrm{MoS}_{2}$ and $\mathrm{Al}-\mathrm{MoS}_{2}$. These calculations provide a comprehensive analysis of their suitability for gas adsorption. The findings from this study establish a theoretical framework that could guide the development of $\mathrm{Ga-MoS}_{2}$ and $\mathrm{Al}-\mathrm{MoS}_{2}$ as highly efficient gas-sensing materials for use in electrical devices. Furthermore, we compare our results with existing literature to highlight the advancements and insights gained from this research.