Atomic insights into the interaction of N 2 , CO 2 , NH 3 , NO, and NO 2 gas molecules with Zn 2 (V, Nb, Ta)N 3 ternary nitride monolayers

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 N , CO , NH , NO, and NO , with three promising Zn (V, Nb, Ta)N monolayers is discovered. The results suggest the chemical adsorption of NH and physical adsorption of NO and NO . In addition, the Zn (V, Nb, Ta)N monolayers are characterized by a weak bonding with N and CO . Charge redistribution is found at the interface between the monolayers and NH , NO and NO molecules, leading to the formation of a local surface dipole that affects the functionality of the Zn (V, Nb, Ta)N monolayers. The Zn VN 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 Zn (V, Nb, Ta)N monolayers towards N-containing gases makes them promising for application in gas sensing. Specifically, the Zn TaN monolayer is the most promising for application in molecular sensing due to its high reversibility and distinguished interaction with NH , NO, and NO gases.