| Full text | |
| Author(s): |
Lavarda, Francisco Carlos
[1, 2]
;
Schiaber, Ziani de Souza
[1]
;
Dias Aguiar, Leonardo de Conti
[3]
;
Oliveira, Eliezer Fernando
[1]
;
Goncalves Leite, Douglas Marcel
[4]
;
Camilo, Jr., Alexandre
[1, 5]
;
Dias da Silva, Jose Humberto
[1, 2]
Total Authors: 7
|
| Affiliation: | [1] UNESP Univ Estadual Paulista, POSMAT Programa Posgrad Ciencia & Tecnol Mat, BR-17033360 Sao Paulo - Brazil
[2] UNESP Univ Estadual Paulista, DF FC, BR-17033360 Sao Paulo - Brazil
[3] UNESP Univ Estadual Paulista, Programa Posgrad Educ Ciencia, BR-17033360 Sao Paulo - Brazil
[4] ITA Inst Tecnol Aeronaut, BR-12228900 Sao Paulo - Brazil
[5] Univ Estadual Ponta Grossa, Setor Ciencias Exatas & Nat, Dept Fis, BR-84030900 Ponta Grossa, Parana - Brazil
Total Affiliations: 5
|
| Document type: | Journal article |
| Source: | PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS; v. 252, n. 10, p. 2317-2322, OCT 2015. |
| Web of Science Citations: | 1 |
| Abstract | |
This paper investigates the geometrical, electronic, and optical properties of a Ga24N24H46 nanoparticle using Density Functional Theory (DFT). The results show that this nanoparticle maintains geometrical parameters very similar to those of the GaN crystal, although it was noticed that the bond length along the direction {[}0001] of the Ga24N24H46 nanoparticle is smaller than those of the base of the tetrahedron, which is the opposite of what occurs in the crystal. The bandgap of the passivated nanoparticle calculated with DFT is greater than that of the crystal, while an estimate for the hydrogen-free Ga24N24 structure shows a much lower bandgap, in accordance with the literature. The simulation of the optical absorption spectra via Time-Dependent DFT allowed the association of the spatial shape of electronic orbitals with particular transition energies. The highest occupied (HOMO) and lowest unoccupied (LUMO) electronic levels are located on the (0001) and (000-1) surfaces of the particle, respectively, showing that the passivation of GaN nanoparticles should maintain its known photocatalytic activity, and that transition probability between those surface states is relatively low as compared to the HOMO-4 and LUMO transitions at 4.16eV. Results are compared with the available experimental data. (AU) | |
| FAPESP's process: | 12/21147-7 - Growth of GaN films and nanowires using Magnetron Sputter Epitaxy (MSE) |
| Grantee: | Jose Humberto Dias da Silva |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 14/20410-1 - Electronic structure of organic materials for applications in the active layer of solar cells |
| Grantee: | Francisco Carlos Lavarda |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 11/22664-2 - Growth and doping of GaN films and nanowires by reactive sputtering |
| Grantee: | Ziani de Souza Schiaber |
| Support Opportunities: | Scholarships in Brazil - Doctorate |
| FAPESP's process: | 12/21983-0 - ELECTRONIC STRUCTURE OF ORGANIC MATERIALS FOR APPLICATIONS IN SOLAR CELLS' ACTIVE LAYERS |
| Grantee: | Eliezer Fernando de Oliveira |
| Support Opportunities: | Scholarships in Brazil - Doctorate |
| FAPESP's process: | 13/25625-3 - Growth and structural properties of GaN nanowires |
| Grantee: | Ziani de Souza Schiaber |
| Support Opportunities: | Scholarships abroad - Research Internship - Doctorate |