Full text
| |
| Author(s): |
Walter Manuel Orellana Muñoz
Total Authors: 1
|
| Document type: | Doctoral Thesis |
| Press: | São Paulo. |
| Institution: | Universidade de São Paulo (USP). Instituto de Física (IF/SBI) |
| Defense date: | 1997-11-28 |
| Examining board members: |
Armando Corbani Ferraz;
Alex Antonelli;
Adalberto Fazzio;
Klaus Wilhelm Heinrich Krambrock;
Nelson Studart Filho
|
| Advisor: | Armando Corbani Ferraz |
| Abstract | |
We report first-principles calculations of the electronic structure, atomic geometry and formation energy for the isolated oxygen and nitrogen substitutional impurities in GaAs (OA, NA, and Naa)· Also we performed electronic structure and atomic geometry calculations for the neutra! complexes formed by the same substitutional impurities and interstitial hydrogen atoms (O A,-H,NA,-H, Naa-H, Nk,-H2 and Naa-H2). Our results for the O ko and Naa centers for different charge states show Jahn-Telier distortions which induce unstable charge states, implying in a nega tive-U behaviour for each center. The NA-< center remains on-site for ali the charge states studied. Ali the substitutional impurity give rise deep leveis in the gap. For the 0-H and N-H complexes we found severa! metastable configurations related to different hydrogen equilibrium positions, with energies ranging from 0.5 to 2.5 eV relative to the stable configuration. The stable configuration for the O A,-H complex shows a weak interaction between oxygen and hydrogen, while for the NA,-H and Naa-H complexes it shows the formation of a N H dimer which is bonded to the lattice. For the N-H2 complexes we also found severa! metastable configuration. The stable configuration for the Nk,-H2 complex shows one H atom fonning a N H dimer wit.h nitrogen, while the second one bonds with a nearestneighbour Ga atom, in C3, symmetry. For the Naa·H2 complex we observed the formation o f a N H T like molecule ais o bonded to the lattice. The passivation and activation properties related to hydrogen atom and their interaction with the gap leveis are discussed. (AU) | |