Graphene-like titanium carbides and nitrides Tin+1Cn, Tin+1Nn (n = 1, 2, and 3) from de-intercalated MAX phases: First-principles probing of their structural, electronic properties and relative stability

► Graphene-like (GL) titanium carbides and nitrides are probed from first principles. ► Structural, electronic properties and stability trends are evaluated. ► Inter-atomic bonding in GL Tin+1(C,N)n is analyzed. ► For “ideal” atomic-clean free-standing GL Tin+1(C,N)n magnetization was predicted.