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The structural, elastic and electronic properties of two-dimensional (2D)titanium carbide/nitride based pristine (Tin+1Cn/Tin+1Nn) and functionalizedMXenes (Tin+1CnT2/Tin+1NnT2, T stands for the terminal groups: -F, -O and -OH,n = 1, 2, 3) are investigated by density functional theory calculations.Carbide-based MXenes possess larger lattice constants and monolayer thicknessesthan nitride-based MXenes. The in-plane Young's moduli of Tin+1Nn are largerthan those of Tin+1Cn, whereas in both systems they decrease with the increaseof the monolayer thickness. Cohesive energy calculations indicate that MXeneswith a larger monolayer thickness have a better structural stability.Adsorption energy calculations imply that Tin+1Nn have stronger preference toadhere to the terminal groups, which suggests more active surfaces fornitride-based MXenes. More importantly, nearly free electron states areobserved to exist outside the surfaces of -OH functionalized carbide/nitridebased MXenes, especially in Tin+1Nn(OH)2, which provide almost perfecttransmission channels without nuclear scattering for electron transport. Theoverall electrical conductivity of nitride-based MXenes is determined to behigher than that of carbide-based MXenes. The exceptional properties oftitanium nitride-based MXenes, including strong surface adsorption, highelastic constant and Young's modulus, and good metallic conductivity, make thempromising materials for catalysis and energy storage applications.

Superior Structural, Elastic and Electronic Properties of 2D Titanium Nitride MXenes Over Carbide MXenes: A Comprehensive First Principles Study