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Topological phases, especially topological crystalline insulators (TCIs),have been intensively explored observed experimentally in three-dimensional(3D) materials. However, the two-dimensional (2D) films are explored much lessthan 3D TCI, and even 2D topological insulators. Based on ab initiocalculations, here we investigate the electronic and topological properties of2D PbTe(001) few-layers. The monolayer and trilayer PbTe are both intrinsic 2DTCIs with a large band gap reaching 0.27 eV, indicating a high possibility forroom-temperature observation of quantized conductance. The origin of TCI phasecan be attributed to the p band inversion,which is determined by thecompetitions of orbital hybridization and quantum confinement. We also observea semimetal-TCI-normal insulator transition under biaxial strains, whereas auniaxial strains lead to Z2 nontrivial states. Especially, the TCI phase ofPbTe monolayer remains when epitaxial grow on NaI semiconductor substrate. Ourfindings on the controllable quantum states with sizable band gaps present anideal platform for realizing future topological quantum devices with ultralowdissipation.

Prediction of Topological Crystalline Insulator and Topological Phase Transitions in Two-dimensional PbTe Films