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Master's Dissertation
DOI
10.11606/D.43.1985.tde-01042014-092413
Document
Author
Full name
Horacio Wagner Leite Alves
Institute/School/College
Knowledge Area
Date of Defense
Published
São Paulo, 1985
Supervisor
Committee
Leite, Jose Roberto (President)
Alves, Jose Luiz a
Isotani, Sadao
Title in Portuguese
Níveis profundos associados a vacância e nitrogênio em diamante
Keywords in Portuguese
CNDD/BW
Defeitos Pontuais
Diamante
Espalhamento Múltiplo
Estrutura Eletrônica
Impurezas Substitucionais
Nitrogênio
Níveis Profundos
Semicondutores
Vacância
Abstract in Portuguese
Neste trabalho estudamos a estrutura eletrônica de defeitos pontuais em diamante , os quais introduzem níveis profundos na faixa proibida deste material. Utilizamos o modelo de aglomerado molecular dentro de dois formalismos: o Método do Espalhamento Múltiplo X (MS- X), que é um método de primeiros princípios e o método "Complete Neglect of Differential Overlap" (CNDO/ BW), que é semi-empírico. Foi empregado um tratamento adequado para os orbitais de superfície em cada um dos dois formalismos . Foram estudados dois sistemas: o Nitrogênio substitucional e a vacância simples. Para o Nitrogênio, analisamos as possíveis distorções associadas a este centro, procurando interpretar os resultados experimentais. A vacância simples mostrou-se ser um sistema bastante semelhante à vacância simples em Silício: em ambos os casos observa - se uma distorção Jahn-Teller. O modelo adotado mostrou- se capaz de descrever satisfatoriamente as estruturas eletrônicas dos dois centros estudados, fornecendo resultados quantitativos que são comparados com a experiência .
Title in English
Deep levels associated with vacancy and nitrogen in diamond
Keywords in English
Deep Levels
Diamond
Electronic Structure
Multiple Scattering
nitrogen
Punctual defects
Semiconductors
substitutional impurities
Vacancy
Abstract in English
In this work we studied the electronic structure of point defects in diamond. To do this we used the molecular cluster model within two formalisms: the first-principles X Scattered wave method MS-X ) and the semiempirical Complete Neglect of Differential Overlap (CNOO/BW) method. In each case, an adequate surface orbitals treatment was utilized. We studied the following systems: the substitutional Nitrogen and the simple neutral vacancy. For the substitutional Nitrogen. We analyzed the possible distortion related to this center trying to interprete the experimental results. For the simple neutral vacancy in diamond. The results showed to be similar to the simple Silicon vacancy picture: In both cases we observed a Jahn-Teller distortion (lowering the symmetry of the center). The adopted model showed to be able to describe satisfactorily their electronic structures, and quantitative results are given, which are compared with the experimental data.
 
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41634Alves.pdf (10.31 Mbytes)
Publishing Date
2014-04-01
 
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