Evaluation of MoO₂Cl₂ Vapor Pressure and Its Surface Reactions: Implications for Advanced Thin Film Deposition

This study evaluates the vapor pressure of molybdenum dioxide chloride (MoO2Cl2) and its initial surface reactions on SiO2 using ab initio thermodynamics. The high vapor pressure of MoO2Cl2 makes it an attractive precursor for thin-film deposition techniques such as Chemical Vapor Deposition (CVD) and Atomic Layer Deposition (ALD). Gibbs free energy was used to calculate vapor pressure and surface reactions were analyzed in five stages: Gas-phase, physisorption, transition to chemisorption, chemisorption and desorption. The findings revealed that MoO2Cl2 has a vapor pressure of 8.2 torr at 350 K, aligning with experimental data and demonstrated an activation energy barrier of 0.8 eV for the chemisorption process. These results suggest that MoO2Cl2 can serve as a superior precursor to replace traditional materials like tungsten in next-generation semiconductor applications, particularly for 3D Not AND (NAND) flash memory. The use of ab initio thermodynamics facilitates accurate prediction of precursor behaviors, allowing for more efficient screening of potential candidates for deposition processes.