Please use this identifier to cite or link to this item: http://repositorio.ufpa.br:8080/jspui/handle/2011/5047
Title: Investigação das características I x V e C x V de NCPS puro, com nitrogênio substitucional carregado (-1 e +1) e com grupos doador (NO2)-aceitador (NH2) através de métodos derivados de hartree-fock
Other Titles: Investigation of the Capacitance-Voltage and Current-Voltage characteristics of SWCN pure, with substitutional Nitrogen charged (-1 and +1) and with Donor (NO2)-Acceptor (NH2) Gr0ups through of Hartree-Fock derivation Method
metadata.dc.creator: SILVA JÚNIOR, Carlos Alberto Brito da
metadata.dc.contributor.advisor1: DEL NERO, Jordan
Keywords: Matéria condensada
Aproximação de Hartree-Fock
Issue Date: 15-Jun-2006
Publisher: Universidade Federal do Pará
Citation: SILVA JÚNIOR, Carlos Alberto Brito da. Investigação das características I x V e C x V de NCPS puro, com nitrogênio substitucional carregado (-1 e +1) e com grupos doador (NO2)-aceitador (NH2) através de métodos derivados de hartree-fock. 2006. 168 f. Dissertação (Mestrado) - Universidade Federal do Pará, Centro de Ciências Exatas e Naturais, Belém, 2006. Programa de Pós-Graduação em Física.
Abstract: In this work, we relate an investigation on the theoretical study of the I x V and C x V characteristics os SWCN pure, with substitutional Nitrogen charged with charge -1 (n-type material) and +1 (p-type material) and in the presence of donor (NO2)-aceptor (NH2) grups, through of the computational simulation of the SWCN ground states as well as your electronic structure and optics properties utilizing quantum chemical approaches: AM1 (Austin Model 1) and ZINDO/S-CIS (Zerner’s Intermediate Neglect of Differential Orbital/Spectroscopic – Configuration Interaction Simple) semi-empirical parametrization, Hartree-Fock based theory. By mean of this theoretical model, we analyse the electrons and optics properties, of more interest for that materials, the end understand the best shape of interation of this materials in the fabrication of electronic devices such as FETs (Field-Effect Transistors) or in optoelectronic applications such as LEDs (Light-Emitting Devices). We observate that SWCN with substitutional Nitrogen presents conformational defects of the polaron type. We made the curves of the UV-visivel Absorpion Spectra for armchair and zigzag SWCN pure, with substitutional Nitrogen charged with charge -1 (n-type material) and +1 (p-type material) and in the presence of donor (NO2)-aceptor (NH2) grups, when they are perturbed by different intensity of electric field. We examine in zigzag SWCN when it has na increase in the intensity of the electric field, yours curves suffer large perturbations. We get the curves p x E, I x V and C x V for this SWCN, we conclude that armchair armchair possess resistor behavior, therefore yours curves are linears and zigzag possess similar behavior at the importants electronic devices for the tecnologics advance. Our results are good agreement with the experimentals and theoretical results of the SWCN pure and with Nitrogen found in the literature.
URI: http://repositorio.ufpa.br/jspui/handle/2011/5047
Appears in Collections:Dissertações em Física (Mestrado) - PPGF/ICEN

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