thermal barrier coatings (TBC) is a pivotal technology in reducing the surface temperature of the aero engines hot-sections. As the engine service temperature rises and the working environments of TBC become harsher, conventional Yttrium-stabilized zirconia (YSZ) TBC is facing serious problems such as phase transition, high temperature sintering, and corrosion of environmental deposits (CMAS), which leads to a significant decrease in service life and threatens the safe operation of the engine. Therefore, the development of new TBC materials is urgently needed. With the development of computational materials science and machine learning techniques, the traditional method to find novel TBC materials which relying on experiments is gradually replaced by theoretical computational methods. As an effective analysis method, the first-principle can significantly reduce the material development period as well as related cost, thus playing an important role in promoting the research of TBCs. The first-principle calculation can predict the thermophysical and mechanical properties of TBC materials as well as the stability of coatings in complex service environments. This review summarizes the application of the first-principle calculation in the development of new TBC materials, and CMAS corrosion behaviour and mechanism of TBCs. Finally, the future development of the first-principle in the field of TBC research was forecasted.