Simulation of Electronic Structure of Aluminum Phosphide Nanocrystals Using Ab Initio Large Unit Cell Method
Ab initio restricted Hartree-Fock method coupled with the large unit cell method is used to determine the electronic structure and physical properties of aluminum phosphide (AlP) nanocrystals between 216 and 1000 atoms with sizes ranging up to about 3 nm in diameter. Core and surface parts with diff...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2012-01-01
|
| Series: | Advances in Materials Science and Engineering |
| Online Access: | http://dx.doi.org/10.1155/2012/180679 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832566699858067456 |
|---|---|
| author | Hamad R. Jappor Zeyad Adnan Saleh Mudar A. Abdulsattar |
| author_facet | Hamad R. Jappor Zeyad Adnan Saleh Mudar A. Abdulsattar |
| author_sort | Hamad R. Jappor |
| collection | DOAJ |
| description | Ab initio restricted Hartree-Fock method coupled with the large unit cell method is used to determine the electronic structure and physical properties of aluminum phosphide (AlP) nanocrystals between 216 and 1000 atoms with sizes ranging up to about 3 nm in diameter. Core and surface parts with different sizes are investigated. Investigated properties include total energy, cohesive energy, energy gap, valence band width, ionicity, and degeneracy of energy levels. The oxygenated (001)-(1×1) facet that expands with larger sizes of nanocrystals is investigated to determine the rule of the surface in nanocrystals electronic structure. Results revealed that electronic properties converge to some limit as the size of the large unit cell increases and that the 216 core atoms approaches bulk of Aluminum phosphide material in several properties. Increasing nanocrystals size also resulted in a decrease in lattice constant, increase of core cohesive energy (absolute value), increase of core energy gap, increase of core valence band width and decrease of ionicity. Valence and conduction bands are wider on the surface due to splitting and oxygen atoms. The method also shows fluctuations in the converged energy gap, valence band width and cohesive energy of core part of nanocrystals duo to shape variation. |
| format | Article |
| id | doaj-art-a9f6480760174b1cb4bc52a46c735185 |
| institution | Kabale University |
| issn | 1687-8434 1687-8442 |
| language | English |
| publishDate | 2012-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Materials Science and Engineering |
| spelling | doaj-art-a9f6480760174b1cb4bc52a46c7351852025-02-03T01:03:28ZengWileyAdvances in Materials Science and Engineering1687-84341687-84422012-01-01201210.1155/2012/180679180679Simulation of Electronic Structure of Aluminum Phosphide Nanocrystals Using Ab Initio Large Unit Cell MethodHamad R. Jappor0Zeyad Adnan Saleh1Mudar A. Abdulsattar2Department of Physics, College of Education, University of Babylon, P.O. Box 4, Hilla, IraqDepartment of Physics, College of Science, Al-Mustansiriyah University, P.O. Box 46010, Baghdad, IraqDirectorate of Materials Research, Ministry of Science and Technology, P.O. Box 8012, Baghdad, IraqAb initio restricted Hartree-Fock method coupled with the large unit cell method is used to determine the electronic structure and physical properties of aluminum phosphide (AlP) nanocrystals between 216 and 1000 atoms with sizes ranging up to about 3 nm in diameter. Core and surface parts with different sizes are investigated. Investigated properties include total energy, cohesive energy, energy gap, valence band width, ionicity, and degeneracy of energy levels. The oxygenated (001)-(1×1) facet that expands with larger sizes of nanocrystals is investigated to determine the rule of the surface in nanocrystals electronic structure. Results revealed that electronic properties converge to some limit as the size of the large unit cell increases and that the 216 core atoms approaches bulk of Aluminum phosphide material in several properties. Increasing nanocrystals size also resulted in a decrease in lattice constant, increase of core cohesive energy (absolute value), increase of core energy gap, increase of core valence band width and decrease of ionicity. Valence and conduction bands are wider on the surface due to splitting and oxygen atoms. The method also shows fluctuations in the converged energy gap, valence band width and cohesive energy of core part of nanocrystals duo to shape variation.http://dx.doi.org/10.1155/2012/180679 |
| spellingShingle | Hamad R. Jappor Zeyad Adnan Saleh Mudar A. Abdulsattar Simulation of Electronic Structure of Aluminum Phosphide Nanocrystals Using Ab Initio Large Unit Cell Method Advances in Materials Science and Engineering |
| title | Simulation of Electronic Structure of Aluminum Phosphide Nanocrystals Using Ab Initio Large Unit Cell Method |
| title_full | Simulation of Electronic Structure of Aluminum Phosphide Nanocrystals Using Ab Initio Large Unit Cell Method |
| title_fullStr | Simulation of Electronic Structure of Aluminum Phosphide Nanocrystals Using Ab Initio Large Unit Cell Method |
| title_full_unstemmed | Simulation of Electronic Structure of Aluminum Phosphide Nanocrystals Using Ab Initio Large Unit Cell Method |
| title_short | Simulation of Electronic Structure of Aluminum Phosphide Nanocrystals Using Ab Initio Large Unit Cell Method |
| title_sort | simulation of electronic structure of aluminum phosphide nanocrystals using ab initio large unit cell method |
| url | http://dx.doi.org/10.1155/2012/180679 |
| work_keys_str_mv | AT hamadrjappor simulationofelectronicstructureofaluminumphosphidenanocrystalsusingabinitiolargeunitcellmethod AT zeyadadnansaleh simulationofelectronicstructureofaluminumphosphidenanocrystalsusingabinitiolargeunitcellmethod AT mudaraabdulsattar simulationofelectronicstructureofaluminumphosphidenanocrystalsusingabinitiolargeunitcellmethod |