ORIGINAL PAPER On the electronic properties of two-dimensional honeycomb GaInN and GaAlN alloys: a molecular analysis Ernesto Chigo Anota & Heriberto Hernández Cocoletzi Received: 18 December 2010 / Accepted: 15 March 2011 / Published online: 6 May 2011 # Springer-Verlag 2011 Abstract We have performed first principles total energy calculations to investigate the structural and the electronic properties of two-dimensional honeycomb GaAlN and GaInN alloys. Calculations were done using a coronene- like (C 24 H 12 ) cluster and for different numbers of Ga, Al, and In atoms. The exchange and correlation potential energies were treated within the generalized gradient approximation (GGA). The bond length, dipole moment, binding energy, and gap between the HOMO and the LUMO are reported as a function of x. The stability of the structures depends on the site of the substituted atom; for example, when three Ga atoms are substituted, the GaInN alloy becomes unstable. The gap in the GaAlN increases from 3.76 eV (GaN) to 4.51 eV (AlN), and in the GaInN decreases to 2.11 eV. The biggest polarity occurs when eight and four Ga atoms are substituted, for GaAlN and GaInN, respectively. Keywords Nitride . Coronene . DFT theory . Molecular simulation Introduction The obtention of graphene opened investigations into two- dimensional (2D) honeycomb nanostructures [1]. These involve both basic research [2–4] and applications like the doping of graphene for the enhancement of optical properties [5], graphene films for transparent electrodes [6], graphene-based transistors [7], and semiconducting SiC sheets [8], among others. In 2005, Novoselov and cow- orkers [9] reported the stability of the boron nitride sheet; the group of Şahin [10] then reported the electronic structure of 2D structures of group IV elements and III-V binary compounds; more recently, using a molecular point of view, we have also studied the electronic properties of the III-A nitrides [11]. In order to improve the capabilities and to broaden the applications of these systems, some changes have been proposed; for example, Li and F doping of boron nitride sheet [12], and the insertion of an O atom into graphene [13]. An alternative to these proposals is to consider 2D alloys, as was done with bulk GaN, InN and AlN [14]; it is worth mentioning that these systems can form a set of ternary alloys that can cover the entire visible part of the electromagnetic spectrum. In this work, we present a molecular first principles study analyzing the electronic properties of the graphene-like GaAlN and GaAlN alloys employing a coronene-like model. Computational details As in previous studies, the calculations were performed using density functional theory (DFT) [15–18] as imple- mented in the DMOL 3 code available from Accelrys [19]. We utilized the generalized gradient approximation (GGA) for the exchange-correlation term within the parameteriza- tion of Perdew-Burke-Ernzerhof (PBE) [20]. For the GaN, AlN, and InN compounds, we used the configuration B 12 N 12 H 12 with B = Ga, Al, In (Fig. 1). The alloys were studied by considering the B 12-x Al x N 12 H 12 (x = 1, 2, 3, 4, 8, 12) mesh, which gave rise to the clusters Ga 12-x Al x N 12 H 12 and Ga 12-x In x N 12 H 12 . The average diameter of the circular E. C. Anota (*) : H. H. Cocoletzi Cuerpo Académico Ingeniería en Materiales, Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, CU San Manuel, CP 72570 Puebla, Mexico e-mail: echigoa@yahoo.es J Mol Model (2012) 18:591–596 DOI 10.1007/s00894-011-1043-2