We calculate the electronic, thermal and mechanical properties of antimonene with different oxygen compositions (Sb, 2Sb-O and 2Sb-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.

中文翻译：

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氧化对锑的电子，热和机械性能的影响：第一性原理研究

我们计算了具有不同氧组成（Sb，2Sb-O和2Sb-2O）的锑的电子，热和机械性能。结果表明，带隙随着氧化度的增加而逐渐减小。我们还研究了这三种材料的晶格热导率，发现氧化会大大降低锑的晶格热导率k，这归因于相应声子寿命的下降。另外，氧化降低了锑的刚度。我们的工作为热传递的调整提供了新的视角，这将有助于热材料的设计。