Atomic insights into the interaction of N2, CO2, NH3, NO, and NO2 gas molecules with Zn2(V, Nb, Ta)N3 ternary nitride monolayers.

Abstract

The search for promising carrier blocking layer materials with high stability, including resistance to surface inhibition by environmental molecules that cause a drop in carrier mobility, is critical for the production of tandem solar cells. Based on density functional theory calculations, the reaction of atmospheric gases, including N2, CO2, NH3, NO, and NO2, with three promising Zn2(V, Nb, Ta)N3 monolayers is discovered. The results suggest the chemical adsorption of NH3 and physical adsorption of NO and NO2. In addition, the Zn2(V, Nb, Ta)N3 monolayers are characterized by a weak bonding with N2 and CO2. Charge redistribution is found at the interface between the monolayers and NH3, NO and NO2 molecules, leading to the formation of a local surface dipole that affects the functionality of the Zn2(V, Nb, Ta)N3 monolayers. The Zn2VN3 monolayer is less reactive with atmospheric gases and thus is the most promising for application in tandem solar cells. Notably, the revealed nontrivial behavior of the Zn2(V, Nb, Ta)N3 monolayers towards N-containing gases makes them promising for application in gas sensing. Specifically, the Zn2TaN3 monolayer is the most promising for application in molecular sensing due to its high reversibility and distinguished interaction with NH3, NO, and NO2 gases.