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Doctoral Thesis
DOI
10.11606/T.43.1996.tde-28022014-115919
Document
Author
Full name
Pedro Paulo de Mello Venezuela
Institute/School/College
Knowledge Area
Date of Defense
Published
São Paulo, 1996
Supervisor
Committee
Fazzio, Adalberto (President)
Antonelli, Alex
Assali, Lucy Vitoria Credidio
Chacham, Hélio
Fantini, Marcia Carvalho de Abreu
Title in Portuguese
Propriedades Eletrônicas e Estruturais de Elementos do Grupo V em Semincondutores Amorfos
Keywords in Portuguese
Circuitos eletrônicos
Semicondutores
Abstract in Portuguese
Apresentamos um estudo sistemático das propriedades eletrônicas e estruturais dos elementos N, P e AS em SI e GE amorfos. Primeiramente, utilizamos o método de Monte Carlo para gerar as configurações amorfas iniciais. Nesta etapa as interações atômicas são descritas pelos potencias de Tersoff. A partir do modelo inicial para os sistemas desordenados, as propriedades eletrônicas e estruturais são determinadas usando a teoria do funcional da densidade e os pseudopotenciais de Bachelet-Hamann-Schlüter. Concluímos que as impurezas de P e AS são estáveis em sítios tricoordenados e metaestáveis em sítios tetracoordenados para os dois sistemas hospedeiros. Por outro lado a impureza de N apresenta um comportamento diferente. Este átomo é estável em sítios tricoordenados para ambos os hospedeiros, mas em sítios tetracoordenados ele é instável no a-SI e metaestável no a-GE. Discutimos a relevância de nossos resultados relacionados com a dopagem tipo-n de semicondutores amorfos hidrogenados.
Title in English
Structural and Electronic Properties of Group V elements in Amorphous Semiconductors
Keywords in English
Electronic circuits
Semiconductors
Abstract in English
The electronic and structural properties of the elements N, P and AS in amorphous SI and GE are systematically investigated. The calculation procedure is based on two approaches. First, we have used the Monte Carlo method to generate the initial amorphous configurations. A reliable description of the atomic interaction is provided by using the Tersoff potentials. Having the initial model for the amorphous structure, we analyzed the electronic and structural configurations within the framework of the density-functional theory and the Bachelet-Hamann-Schlüter pseudopotentials. We found that the P and AS impurities are stable in 3-fold coordinated sites and metastable in 4-fold coordinated sites for both host systems. On the other hand, the N impurity presents a different behavior. This atom is stable in 3-fold coordinated sites for both host systems but in 4-fold coordinated sites it is unstable in a-SI and metastable in a-GE. The relevance of these results for the n-type doping in hydrogenated amorphous semiconductors is discussed.
 
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Publishing Date
2014-03-12
 
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