Is silicene stable in air? -- First principles study of oxygen adsorption and dissociation on silicene

The oxygen adsorption and dissociation on pristine silicene surface are studied by use of first-principles in this letter. The oxygen adsorption and dissociation on pristine silicene surface are studied by use of first-principles in this letter. It is found that the pristine silicene is not stable in air because the oxygen molecule can be easily adsorbed and dissociated into two O atoms without overcoming any energy barrier on pristine silicene surface. In addition, dissociated oxygen atoms are relatively difficult to migrate on or desorbed from pristine silicene surface, leading to poor mobility of oxygen atom. As a result, silicene would be changed into Si-O compounds in air. The work will be helpful to reveal the detail of the interaction between oxygen molecules and pristine silicene surface, especially helpful to understand the stability of silicene in air.