Cuerpo Académico Ingeniería en Materiales, Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, CU San Manuel, CP 72570, Puebla, Mexico.
J Mol Model. 2012 Feb;18(2):591-6. doi: 10.1007/s00894-011-1043-2. Epub 2011 May 6.
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.
我们进行了第一性原理总能量计算，以研究二维蜂窝状 GaAlN 和 GaInN 合金的结构和电子性质。计算使用类 coronene（C(24)H(12)）团簇，并针对不同数量的 Ga、Al 和 In 原子进行了计算。交换关联势能在广义梯度近似（GGA）内进行了处理。作为 x 的函数，报告了键长、偶极矩、结合能以及 HOMO 和 LUMO 之间的能隙。结构的稳定性取决于取代原子的位置；例如，当取代三个 Ga 原子时，GaInN 合金变得不稳定。GaAlN 的能隙从 3.76 eV（GaN）增加到 4.51 eV（AlN），而 GaInN 的能隙减小到 2.11 eV。当分别取代 8 个和 4 个 Ga 原子时，GaAlN 和 GaInN 会产生最大的极性。
