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

Published online by Cambridge University Press:  01 February 2011

Liudmila A Pozhar
Affiliation:
[email protected], University of Alabama, the Center for Materials for Information Technology, P.O. Box 870209, Tuscaloosa, AL, 35487-0209, United States, (205) 348-0030, (205) 348-2346
Gail J Brown
Affiliation:
[email protected], Air Force Research Laboratory, Materials and Manufacturing Directorate, 3005 Hobson Way, Bldg. 651, Wright-Patterson AFB, OH, 45433-7707, United States
William C Mitchel
Affiliation:
[email protected], Air Force Research Laboratory, Materials and Manufacturing Directorate, 3005 Hobson Way, Bldg. 651, Wright-Patterson AFB, OH, 45433-7707, United States
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Abstract

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-O 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”. The development of computational templates of the studied artificial molecules synthesized in confinement reflects effects of quantum confinement on the electronic level structure, bonding, the direct optical transition energy, and charge and spin density distributions of the molecules. Comparison of the structure and properties of these molecules to those of their vacuum counterparts leads to a conclusion that a small changes in atomic positions in otherwise structurally similar molecules cause a significant change in their electronic properties. Thus, the electronic properties of artificial molecules can be tuned by changing their synthesis conditions that are defined by atomistic details of quantum confinement where the molecules are synthesized.

Type
Research Article
Copyright
Copyright © Materials Research Society 2007

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References

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