Abstract
An investigation of the model of porous silicon in the form of periodic set of silicon nanowires has been carried out. The electronic energy structure was studied using a first-principle band method—the method of pseudopotentials (ultrasoft potentials in the basis of plane waves) and linearized mode of the method of combined pseudopotentials. Due to the use of hybrid exchange-correlation potentials (B3LYP), the quantitative agreement of the calculated value of band gap in the bulk material with experimental data is achieved. The obtained results show that passivation of dangling bonds with hydrogen atoms leads to substantial transformation of electronic energy structure. At complete passivation of the dangling silicon bonds by hydrogen atoms, the band gap value takes the magnitude which substantially exceeds that for bulk silicon. The incomplete passivation gives rise to opposite effect when the band gap value decreases down the semimetallic range.
Highlights
Quantum-dimensional structures based on Si, Si nanowires, are attracting attention due to the possibility of creating on their basis of new optoelectronic devices
Previous experimental and theoretical studies show the relationship between the size, structure, surface state, and band parameters of silicon nanowires [1]
We explored porous silicon taken in the form of such an array for two cases corresponding to the different degree of saturating silicon dangling bonds with hydrogen atoms
Summary
Quantum-dimensional structures based on Si, Si nanowires, are attracting attention due to the possibility of creating on their basis of new optoelectronic devices. Optical properties of such devices are related to the size (diameter) of nanowires, distance between them that determines the degree of porosity, and behavior of foreign atom in these systems. One of the most powerful theoretical approaches to studying nanocrystals is the self-consistent calculations on the basis of the Kohn and Sham theory. For performing such calculations, a number of software packages using distributed multiprocessor computing powered by MPI and CUDA has been developed
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
