Among the widely studied 2D transition metal dichalcogenides (TMDs), MoTe
2 has attracted special interest for phase-change applications due to its small 2H-1T′ energy difference, yet a large scale phase transition without structural disruption remains a significant challenge. Recently, an interesting long-range phase engineering of MoTe
2 has been realized experimentally by Ca
2N electride. However, the interface formed between them has not been well understood, and moreover, it remains elusive how the presence of Ca
2N would affect the basal plane reactivity of MoTe
2. To address this, we performed density functional theory (DFT) calculations to investigate the potential of tuning the phase stability and chemical reactivity of a MoTe
2 monolayer via interacting with Ca
2N to form a van der Walls heterostructure. We found that the contact nature at the 2H-MoTe
2/Ca
2N interface is Schottky-barrier-free, allowing for the spontaneous electron transfer from Ca
2N to 2H-MoTe
2 to make it strongly n-type doped. Moreover, Ca
2N doping significantly lowers the energy of 1T′-MoTe
2 and dynamically triggers the 2H-to-1T′ transformation. The Ca
2N-induced phase modulation can also be applied to tune the phase energetics of MoS
2 and MoSe
2. Furthermore, using H adsorption as the testing ground, we also find that the H binding on the basal plane of MoTe
2 is enhanced after forming heterostructure with Ca
2N, potentially providing basis for surface modification and other related catalytic applications.
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