We report an atomistic investigation, based on density functional theory calculations within the D3 van der Waals correction, of the adsorption properties of ${\mathrm{H}}_2, {\mathrm{N}}_2, {\mathrm{O}}_2, \mathrm{CO}, \mathrm{NO}, {\mathrm{CO}}_2, {\mathrm{NO}}_2$, and ${\mathrm{CH}}_4$ on the semiconductor ${\mathrm{Sn}}_3{\mathrm{O}}_4\left(010\right)$ monolayer surface. Except for ${\mathrm{NO}}_2$ and $\mathrm{NO}$ molecules, the adsorption energies are from $-64\mathrm{m}\mathrm{e}\mathrm{V}$ (${\mathrm{H}}_2$) up to $-167\mathrm{m}\mathrm{e}\mathrm{V}$ (${\mathrm{CO}}_2$) with the molecule-surface distances larger than $3.30\text{Å}$ for all molecules, and hence, minor effects were observed on the ${\mathrm{Sn}}_3{\mathrm{O}}_4\left(010\right)$ surface electronic structure upon adsorption. ${\mathrm{NO}}_2$ has the largest adsorption energy ($-525\mathrm{m}\mathrm{e}\mathrm{V}$), which can be explained by closer approach of the two $\mathrm{O}$ atoms towards the surface, while $\mathrm{NO}$ binds to the surface with about half of the ${\mathrm{NO}}_2$ adsorption energy (e.g., $-279\mathrm{m}\mathrm{e}\mathrm{V}$). From Bader analysis, we found substantial charge transfer from the surface to the molecules, $-0.52e$ (${\mathrm{NO}}_2$) and $-0.23e$ ($\mathrm{NO}$), which is consistent with the smaller distances to the surface, 2.46 and $2.82\text{Å}$, respectively. Thus, those results suggest an improved detection performance of ${\mathrm{Sn}}_3{\mathrm{O}}_4$ towards ${\mathrm{NO}}_2$, which can help to design sensor devices based on the ${\mathrm{Sn}}_3{\mathrm{O}}_4\left(010\right)$ monolayers.

• Received 5 July 2020
• Revised 29 August 2020
• Accepted 15 September 2020

DOI:https://doi.org/10.1103/PhysRevMaterials.4.104002