Electronic Properties and Stability of Artificial In-N Molecules

Abstract

ABSTRACTIn the work reported here the Hartree-Fock (HF), restricted open shell HF (ROHF), and multiconfiguration self-consistent field (CI/CASSCF/MCSCF) methods are used to predict electronic properties of several artificial molecules of InAsN and indium nitride whose structure and composition have been derived from those of the corresponding symmetry elements of the zincblende and wurtzite bulk lattices. Both quantum-confined and “vacuum” clusters (whose geometry has been optimized without any spatial constraints applied to the atomic positions) were studied focusing on the electronic energy level structure, direct optical transition energy (OTE), and charge and spin distributions. The obtained results indicate that inclusion of “impurity” atoms (such as As atoms) may enhance stability of both vacuum and confined pyramidal In-N molecules and provide for manipulations of the OTE in a wide range of its values. The CI/CASSCF/MCSCF OTEs of the studied wurtzite-based clusters may also vary in a wide range, from 1.7440 eV for the smallest pre-designed prismatic molecule In6N6 to 6.9780 eV for its almost perfect prismatic “vacuum” counterpart. These evaluations closely correlate with experimental data available in literature.