Virtual Synthesis and Optoelectronic Properties of Prismatic Artificial Molecules of In-N and Zn-O: Comparative Studies

摘要

The Hartree-Fock (HF), restricted open shell HF (ROHF), configuration interaction (CI), complete active space (ICASCF), and multiconfiguration self-consistent field (MCSCF) methods provide sophisticated fundamental theory-based, computational tools to study structure, composition, chemistry and electronic properties of small artificial molecules composed of semiconductor compound atoms. These tools are used to synthesize virtually several prismatic In-N and Zn-0 artificial molecules whose structure is derived from that of the symmetry elements of the respective wurtzite bulk lattices. Applications of spatial constraints to the atomic coordinates allow modeling molecular synthesis in quantum confinement, to obtain pre-designed molecules with tunable electronic properties. Relaxation of these constraints, or optimization, leads to the corresponding molecules synthesized in "vacuum". Comparison of the obtained results for the pre-designed and vacuum molecules proves that small changes in atomic positions cause a significant change in the electronic properties. The obtained results confirm and ascertain previously reported tendencies and correlate with available experimental data. In particular, the large OTE of the pre-designed Zn{sub}6O{sub}6 molecule confirms to the experimental data reported recently for somewhat larger stoichiometric ZnO clusters. The OTE of the pre-designed In{sub}6N{sub}6 molecule coincides with experimental data for somewhat larger clusters.