Electronic structure calculations on GaInNAs/GaNInAs nanostructures using density functional theory

摘要

Electronic structure calculations on nanoclusters of GaInNAs/GaNInAs semiconducting alloy provide two stable structures, one of which is in linear form and the other one in ladder form. All calculations have been performed under the framework of Density Functional Theory (DFT) using the B3LYP functional. The basis set LANL2DZ was used in all calculations done in the software package Gaussian 16W. The manuscript discusses properties of the compounds such as, optimized energy, frontier orbital energy gap, dipole moment, ionization potential, electron affinity, binding energy, embedded energy and other parameters. The application of these compounds or alloys is mainly in the production of light emitting diodes (LEDs) and other optoelectronic devices.