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Title: Quasiparticle energy studies of bulk semiconductors, surfaces and nanotubes

Abstract

Effects of many-body effects on electronic excitation energies (quasiparticle band structure) of these materials are explored. GW approximation, including local field effects, for self-energy operator is used to calculate quasi-particle energies. The newly discovered carbon nanotubes are studied; structural stability and band structures are calculated. BN nanotubes are also studied, and their stability is predicted. Unexpected electronic features are predicted for both systems. Filling of carbon nanotubes with metal atoms and the doping of BN nanotubes by carbon and other impurites is also studied. The occupied surface states at H/Si(111)-(1x1) surface are studied; it is shown that the electronic structure requires a full quasiparticle calculation even for this simple chemisorption system. The core level shift of the Si 2p levels for atoms near the H/Si(111)-(1x1) surface is calculated; a simple first order perturbation theory using pseudopotential and the local density approximation gives good results for the photoemission spectra of the core electrons. The quasiparticle energies of bulk hexagonal BN and those of an isolated BN sheet are studied; this provides an understanding of the quasiparticle band structure of BN nanotubes. A nearly free electron state with a wavefunction in the interlayer or vacuum region composes the bottom of the conductionmore » bands. A mixed-space formalism is presented for calculating the dynamical screening effects and electron self-energy operator in solids; this provides an efficient algorithm to calculate quasiparticle energies for large systems.« less

Authors:
 [1]
  1. Univ. of California, Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDO; National Science Foundation (NSF)
OSTI Identifier:
92068
Report Number(s):
LBL-37438
ON: DE95016449; CNN: NSF Grant No. DMR-9120269
DOE Contract Number:  
AC03-76SF00098
Resource Type:
Thesis/Dissertation
Resource Relation:
Other Information: TH: Thesis (Ph.D); PBD: Dec 1994
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; FULLERENES; BORON NITRIDES; SILICON; SURFACE PROPERTIES; SORPTIVE PROPERTIES; HYDROGEN; CHEMISORPTION; TUBES; MICROSTRUCTURE; POTENTIALS; QUASI PARTICLES; ELECTRONIC STRUCTURE; BAND THEORY; CLATHRATES; LAYERS; DOPED MATERIALS; CHEMICAL BONDS; WAVE FUNCTIONS; CHEMICAL SHIFT

Citation Formats

Blase, Xavier Francois. Quasiparticle energy studies of bulk semiconductors, surfaces and nanotubes. United States: N. p., 1994. Web. doi:10.2172/92068.
Blase, Xavier Francois. Quasiparticle energy studies of bulk semiconductors, surfaces and nanotubes. United States. https://doi.org/10.2172/92068
Blase, Xavier Francois. 1994. "Quasiparticle energy studies of bulk semiconductors, surfaces and nanotubes". United States. https://doi.org/10.2172/92068. https://www.osti.gov/servlets/purl/92068.
@article{osti_92068,
title = {Quasiparticle energy studies of bulk semiconductors, surfaces and nanotubes},
author = {Blase, Xavier Francois},
abstractNote = {Effects of many-body effects on electronic excitation energies (quasiparticle band structure) of these materials are explored. GW approximation, including local field effects, for self-energy operator is used to calculate quasi-particle energies. The newly discovered carbon nanotubes are studied; structural stability and band structures are calculated. BN nanotubes are also studied, and their stability is predicted. Unexpected electronic features are predicted for both systems. Filling of carbon nanotubes with metal atoms and the doping of BN nanotubes by carbon and other impurites is also studied. The occupied surface states at H/Si(111)-(1x1) surface are studied; it is shown that the electronic structure requires a full quasiparticle calculation even for this simple chemisorption system. The core level shift of the Si 2p levels for atoms near the H/Si(111)-(1x1) surface is calculated; a simple first order perturbation theory using pseudopotential and the local density approximation gives good results for the photoemission spectra of the core electrons. The quasiparticle energies of bulk hexagonal BN and those of an isolated BN sheet are studied; this provides an understanding of the quasiparticle band structure of BN nanotubes. A nearly free electron state with a wavefunction in the interlayer or vacuum region composes the bottom of the conduction bands. A mixed-space formalism is presented for calculating the dynamical screening effects and electron self-energy operator in solids; this provides an efficient algorithm to calculate quasiparticle energies for large systems.},
doi = {10.2172/92068},
url = {https://www.osti.gov/biblio/92068}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Dec 01 00:00:00 EST 1994},
month = {Thu Dec 01 00:00:00 EST 1994}
}

Thesis/Dissertation:
Other availability
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