Based on the observations from the table above, it is evident that the energy difference between the 1T and 2H phases falls within the positive range, indicating the stability of the 2H phase over the 1T phase. This finding is consistent with previous reports , providing further support for the reliability of our results. However, it is worth noting that TaTe2 demonstrates an interesting behavior, where the 1T phase is found to be more stable than the 2H structure (1T-2H < 0) specifically for the PBESol functional. This deviation from the overall trend is unique to TaTe2 and distinguishes it from the other systems analyzed. To gain further insights into the structural parameters of the TMDC materials, detailed analyses were conducted following geometry optimization. The results are summarized in the table provided below. In the NSOC case, the performance assessment of various exchange-correlation (XC) functionals reveals that PBESol emerges as the overall effective functional for the TMDC materials. However, it is noteworthy that the SCAN functional exhibits favorable performance specifically for TMDC systems based on Group VI elements, such as W. Additionally, the rev-vdW-DF2 functional demonstrates satisfactory performance across all systems, encompassing both Group V and Group VI elements.