A first-principles study

Abstract

Using first-principles calculation, we have studied the adsorption effect of small gas molecules (H₂O, CO₂, CH₄, SO₂, H₂S, and NH₃) on GeP₃ monolayer. To determine the most stable adsorption site, five adsorption sites (center, Ge, P, bridge GeP, and bridge PP) were considered in the paper. Through calculations of adsorption energy, adsorption distance, and charge transfer, we preliminarily determined that H₂O, CO₂, and CH₄ were physically adsorbed on GeP₃ via weak van der Waals force. However, SO₂, H₂S, and NH₃ were chemically adsorbed on GeP₃ with new covalent bonds formed, as concluded by calculations of electron localization function and charge density difference. Gas molecule adsorption can cause significant changes in the band gap of single-layer GeP₃, indicating that pristine GeP₃ monolayer is sensitive to these gases. In addition, the adsorption energy of the H₂O, CO₂, and CH₄ adsorbed on GeP₃ can be tuned effectively by employing an external electric field. Our theoretical studies reveal that GeP₃ monolayer is a promising gas-sensitive material used in nanometer devices.