A first-principles study of a single C-chain doped AlN nanoribbons

摘要: Abstract Under the generalized gradient approximation (GGA), structural and electronic properties are studied for both zigzag (ZAlNNRs) armchair (AAlNNRs) AlN nanoribbons terminated with H atoms at edges by using first-principles projector-augmented wave (PAW) potential within density function theory (DFT) framework. The results show that Al–N, Al–C Al–H bonds ionic while C–C C–H typical covalent bonds, N–C N–H have a degree character. systems of perfect 7-ZAlNNR 7-AAlNNR single C-chain doped still nonmagnetic semiconductors, reduces band gap. can change gap from direct to indirect independent position C-chain, which is important in practical application as light emitting devices. For N Z -ZAlNNR-C( n )  = 3, 5, 6, 10, decrease successively 2 3, 7 respectively. A -AAlNNR-C( arbitrary width , except -AAlNNR-C(1)  =  larger gap, rest about 2.0 eV. Furthermore, maximum gradually increase . substituting Al–N chain process endothermic 7-AAlNNR.