Ab-initio investigation of the influence of chemical compounds on graphene layer properties in fabricated IR detector

Abstract

In this work, the influence of H2O, NaOH and propanol on properties of graphene layer placed on SiO2 has been investigated. These chemical particles are present during technological steps required for a device fabrication and may lead to significant changes of graphene properties. The investigation has been done by means of ab-initio simulation based on the DFT method. A MedeA-VASP package was used to investigate behavior of graphene layer in the vicinity of chemical compounds. Presented studies show that properties of graphene are significantly modified when particles of H2O and NaOH are captured in-between graphene layer and SiO2. Special attention should be paid to NaOH which, according to simulations, decays and modifies the properties of graphene layer.