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 2 , CO 2 , NH 3 , NO, and NO 2 , with three promising Zn 2 (V, Nb, Ta)N 3 monolayers is discovered. The results suggest the chemical adsorption of NH 3 and physical adsorption of NO and NO 2 . In addition, the Zn 2 (V, Nb, Ta)N 3 monolayers are characterized by a weak bonding with N 2 and CO 2 . Charge redistribution is found at the interface between the monolayers and NH 3 , NO and NO 2 molecules, leading to the formation of a local surface dipole that affects the functionality of the Zn 2 (V, Nb, Ta)N 3 monolayers. The Zn 2 VN 3 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 2 (V, Nb, Ta)N 3 monolayers towards N-containing gases makes them promising for application in gas sensing. Specifically, the Zn 2 TaN 3 monolayer is the most promising for application in molecular sensing due to its high reversibility and distinguished interaction with NH 3 , NO, and NO 2 gases.