1faculty member of electronics group, School of Electrical and Computer Engineering, College of Engineering, University of Tehran, Tehran, Iran
2School of Electrical and Computer Engineering, College of Engineering, University of Tehran, Tehran, Iran
Two‐dimensional (2D) ferroelectrics have attracted significant interest in recent years due to their applications in wide range of electronics. By employing first-principles calculations, it is shown that ferroelectric In2Se3 monolayer is a suitable candidate to be used as a gas sensing. Adsorption of various gas molecules at surfaces of In2Se3 have been investigated by calculating the adsorption energy. Furthermore, Bader charge analysis was performed to evaluate the charge transfer between the gas molecule and the adsorbent. To clarify the electronic structure features, the projected density of state (PDOS) for each molecule adsorbed on surface was carefully analyzed. It is demonstrated that In2Se3 is most preferred for NH3 molecule with suitable adsorption strength and apparent charge transfer. Also, due to different gas adsorption behavior on distinct surfaces of In2Se3, this is possible to capture and release gas molecules by means of a ferroelectric switch. This behavior has an extensive application in gas caption, selective catalytic reduction, and nanodevices.