MoOx was transferred into MoO2 after high pressure annealing in oxygen atmosphere. Formation of a smooth MoO2 film with less Tellurium vacancies and less lattice strain for MoOx film after HPA in oxygen is one of main causes to form 2H MoTe2 after tellurization. To confirm our speculation, the formation energy of the reaction of MoO2 transferred into MoTe2 was computed by Vienna Ab initio Simulation Package (VASP) from a thermodynamic point of view[3]. In this work we calculated formation energy for MoTexO2-x.The computed MoTexO2-x structure and the formation energy MoTexO2-x with different O/Te ratios (1T’&2H)

The computing result shows that the formation energy of MoTe2 with 2H phase is lowest. We have successfully explain why MoO1-x was formed MoO2 after pre-treatment of high pressure annealing and was sequentially formed MoTe2 after tellurization.