Chemical Physics Letters, Vol.715, 56-63, 2019
The effects of oxidation on the electronic, thermal and mechanical properties of antimonene: First-principles study
We calculate the electronic, thermal and mechanical properties of antimonene with different oxygen compositions (Sb, 25b-O and 25b-2O). Results show that the band gaps gradually decrease with the increase of the oxidation degree. We also study the lattice thermal conductivities of the three materials and find that the oxidation would greatly reduce the lattice thermal conductivity k of antimonene which is due to the decline of corresponding phonon lifetime. In addition, oxidation reduces the stiffness of antimonene. Our work provides a new perspective for the adjustment of thermal transport which will facilitate the design of thermal materials.