From 79c478c936e275b0da4934004cb4748cf36f123f Mon Sep 17 00:00:00 2001 From: hackbard Date: Fri, 6 Aug 2010 19:32:45 +0200 Subject: [PATCH] init of next paper + new bib entries --- bibdb/bibdb.bib | 323 ++++++++++++++++++++++++++- posic/publications/defect_combos.tex | 140 ++++++++++++ 2 files changed, 454 insertions(+), 9 deletions(-) create mode 100644 posic/publications/defect_combos.tex diff --git a/bibdb/bibdb.bib b/bibdb/bibdb.bib index eb1848b..aa0d739 100644 --- a/bibdb/bibdb.bib +++ b/bibdb/bibdb.bib @@ -87,7 +87,9 @@ pages = "827--835", month = mar, year = "2003", - notes = "dual implantation, sic prec enhanced by vacancies", + notes = "dual implantation, sic prec enhanced by vacancies, + precipitation by interstitial and substitutional + carbon, both mechanisms explained + refs", } @Book{laplace, @@ -294,7 +296,7 @@ dumbbell configuration", } -@Article{gao02, +@Article{gao02a, title = "Cascade overlap and amorphization in $3{C}-Si{C}:$ Defect accumulation, topological features, and disordering", @@ -375,6 +377,28 @@ notes = "si self interstitial, diffusion, tbmd", } +@Article{johnson98, + author = "M. D. Johnson and M.-J. Caturla and T. D\'{\i}az de la + Rubia", + collaboration = "", + title = "A kinetic Monte--Carlo study of the effective + diffusivity of the silicon self-interstitial in the + presence of carbon and boron", + publisher = "AIP", + year = "1998", + journal = "Journal of Applied Physics", + volume = "84", + number = "4", + pages = "1963--1967", + keywords = "MONTE CARLO METHOD; DIFFUSION; SILICON; INTERSTITIALS; + CARBON ADDITIONS; BORON ADDITIONS; elemental + semiconductors; self-diffusion", + URL = "http://link.aip.org/link/?JAP/84/1963/1", + doi = "10.1063/1.368328", + notes = "kinetic monte carlo of si self interstitial + diffsuion", +} + @Article{bar-yam84, title = "Barrier to Migration of the Silicon Self-Interstitial", @@ -391,6 +415,21 @@ notes = "si self-interstitial migration barrier", } +@Article{bar-yam84_2, + title = "Electronic structure and total-energy migration + barriers of silicon self-interstitials", + author = "Y. Bar-Yam and J. D. Joannopoulos", + journal = "Phys. Rev. B", + volume = "30", + number = "4", + pages = "1844--1852", + numpages = "8", + year = "1984", + month = aug, + doi = "10.1103/PhysRevB.30.1844", + publisher = "American Physical Society", +} + @Article{colombo02, title = "Tight-binding theory of native point defects in silicon", @@ -439,6 +478,21 @@ notes = "si self interstitial diffusion + refs", } +@Article{posselt06, + title = "Atomistic simulations on the thermal stability of the + antisite pair in 3{C}- and 4{H}-Si{C}", + author = "M. Posselt and F. Gao and W. J. Weber", + journal = "Phys. Rev. B", + volume = "73", + number = "12", + pages = "125206", + numpages = "8", + year = "2006", + month = mar, + doi = "10.1103/PhysRevB.73.125206", + publisher = "American Physical Society", +} + @Article{posselt08, title = "Correlation between self-diffusion in Si and the migration mechanisms of vacancies and @@ -474,6 +528,67 @@ notes = "defects in 3c-sic", } +@Article{gao02, + title = "Empirical potential approach for defect properties in + 3{C}-Si{C}", + journal = "Nuclear Instruments and Methods in Physics Research + Section B: Beam Interactions with Materials and Atoms", + volume = "191", + number = "1-4", + pages = "504--508", + year = "2002", + note = "", + ISSN = "0168-583X", + doi = "DOI: 10.1016/S0168-583X(02)00600-6", + URL = "http://www.sciencedirect.com/science/article/B6TJN-453NR6B-G/2/e65b0730e94e13d66f72a2147b449ea7", + author = "Fei Gao and William J. Weber", + keywords = "Empirical potential", + keywords = "Defect properties", + keywords = "Silicon carbide", + keywords = "Computer simulation", + notes = "sic potential, brenner type, like erhart/albe", +} + +@Article{gao04, + title = "Atomistic study of intrinsic defect migration in + 3{C}-Si{C}", + author = "Fei Gao and William J. Weber and M. Posselt and V. + Belko", + journal = "Phys. Rev. B", + volume = "69", + number = "24", + pages = "245205", + numpages = "5", + year = "2004", + month = jun, + doi = "10.1103/PhysRevB.69.245205", + publisher = "American Physical Society", + notes = "defect migration in sic", +} + +@Article{gao07, + author = "F. Gao and J. Du and E. J. Bylaska and M. Posselt and + W. J. Weber", + collaboration = "", + title = "Ab Initio atomic simulations of antisite pair recovery + in cubic silicon carbide", + publisher = "AIP", + year = "2007", + journal = "Applied Physics Letters", + volume = "90", + number = "22", + eid = "221915", + numpages = "3", + pages = "221915", + keywords = "ab initio calculations; silicon compounds; antisite + defects; wide band gap semiconductors; molecular + dynamics method; density functional theory; + electron-hole recombination; photoluminescence; + impurities; diffusion", + URL = "http://link.aip.org/link/?APL/90/221915/1", + doi = "10.1063/1.2743751", +} + @Article{mattoni2002, title = "Self-interstitial trapping by carbon complexes in crystalline silicon", @@ -526,6 +641,21 @@ dumbbell", } +@Article{capaz98, + title = "Theory of carbon-carbon pairs in silicon", + author = "R. B. Capaz and A. {Dal Pino} and J. D. Joannopoulos", + journal = "Phys. Rev. B", + volume = "58", + number = "15", + pages = "9845--9850", + numpages = "5", + year = "1998", + month = oct, + doi = "10.1103/PhysRevB.58.9845", + publisher = "American Physical Society", + notes = "carbon pairs in si", +} + @Article{dal_pino93, title = "Ab initio investigation of carbon-related defects in silicon", @@ -645,7 +775,7 @@ @Article{song90, title = "{EPR} identification of the single-acceptor state of interstitial carbon in silicon", - author = "G. D. Watkins L. W. Song", + author = "L. W. Song and G. D. Watkins", journal = "Phys. Rev. B", volume = "42", number = "9", @@ -769,7 +899,30 @@ keywords = "SILICON CARBIDES; SILICON; PRECIPITATION; STRAINS", URL = "http://link.aip.org/link/?JAP/76/3656/1", doi = "10.1063/1.357429", - notes = "strained si-c to 3c-sic, carbon nucleation + refs", + notes = "strained si-c to 3c-sic, carbon nucleation + refs, + precipitation by substitutional carbon, coherent prec, + coherent to incoherent transition strain vs interface + energy", +} + +@Article{fischer95, + author = "G. G. Fischer and P. Zaumseil and E. Bugiel and H. J. + Osten", + collaboration = "", + title = "Investigation of the high temperature behavior of + strained Si[sub 1 - y]{C}[sub y] /Si heterostructures", + publisher = "AIP", + year = "1995", + journal = "Journal of Applied Physics", + volume = "77", + number = "5", + pages = "1934--1937", + keywords = "SILICON CARBIDES; SILICON; HETEROSTRUCTURES; STRAINS; + XRD; MOLECULAR BEAM EPITAXY; STABILITY; TENSILE + PROPERTIES; EPITAXIAL LAYERS; ANNEALING; PRECIPITATION; + TEMPERATURE RANGE 04001000 K", + URL = "http://link.aip.org/link/?JAP/77/1934/1", + doi = "10.1063/1.358826", } @Article{edgar92, @@ -1081,6 +1234,19 @@ FILMS; INDUSTRY", URL = "http://link.aip.org/link/?JAP/76/1363/1", doi = "10.1063/1.358463", + notes = "sic intro, properties", +} + +@Article{neudeck95, + author = "P. G. Neudeck", + title = "{PROGRESS} {IN} {SILICON}-{CARBIDE} {SEMICONDUCTOR} + {ELECTRONICS} {TECHNOLOGY}", + journal = "Journal of Electronic Materials", + year = "1995", + volume = "24", + number = "4", + pages = "283--288", + month = apr, } @Article{foo, @@ -1138,7 +1304,7 @@ doi = "DOI: 10.1016/0038-1101(96)00045-7", URL = "http://www.sciencedirect.com/science/article/B6TY5-3VSR9J0-1/2/a871c11636e937dc45bfdf48e29f725b", author = "J. B. Casady and R. W. Johnson", - notes = "sic intro" + notes = "sic intro", } @Article{giancarli98, @@ -2012,6 +2178,44 @@ model, interface", } +@Article{chirita97, + title = "Strain relaxation and thermal stability of the + 3{C}-Si{C}(001)/Si(001) interface: {A} molecular + dynamics study", + journal = "Thin Solid Films", + volume = "294", + number = "1-2", + pages = "47--49", + year = "1997", + note = "", + ISSN = "0040-6090", + doi = "DOI: 10.1016/S0040-6090(96)09257-7", + URL = "http://www.sciencedirect.com/science/article/B6TW0-41WBB52-C/2/6ef684a04d02dd3b108f972377cde8f4", + author = "V. Chirita and L. Hultman and L. R. Wallenberg", + keywords = "Strain relaxation", + keywords = "Interfaces", + keywords = "Thermal stability", + keywords = "Molecular dynamics", + notes = "tersoff sic/si interface study", +} + +@Article{cicero02, + title = "Ab initio Study of Misfit Dislocations at the + $Si{C}/Si(001)$ Interface", + author = "Giancarlo Cicero and Laurent Pizzagalli and Alessandra + Catellani", + journal = "Phys. Rev. Lett.", + volume = "89", + number = "15", + pages = "156101", + numpages = "4", + year = "2002", + month = sep, + doi = "10.1103/PhysRevLett.89.156101", + publisher = "American Physical Society", + notes = "sic/si interface study", +} + @Article{pizzagalli03, title = "Theoretical investigations of a highly mismatched interface: Si{C}/Si(001)", @@ -2081,8 +2285,8 @@ precipitation; semiconductor doping", URL = "http://link.aip.org/link/?JAP/86/4184/1", doi = "10.1063/1.371344", - notes = "sic conversion by ibs, detected substitutional - carbon", + notes = "sic conversion by ibs, detected substitutional carbon, + expansion of si lattice", } @Article{eichhorn02, @@ -2152,6 +2356,22 @@ notes = "tersoff stringent test", } +@Article{mazzarolo01, + title = "Low-energy recoils in crystalline silicon: Quantum + simulations", + author = "Massimiliano Mazzarolo and Luciano Colombo and Giorgio + Lulli and Eros Albertazzi", + journal = "Phys. Rev. B", + volume = "63", + number = "19", + pages = "195207", + numpages = "4", + year = "2001", + month = apr, + doi = "10.1103/PhysRevB.63.195207", + publisher = "American Physical Society", +} + @Article{holmstroem08, title = "Threshold defect production in silicon determined by density functional theory molecular dynamics @@ -2378,7 +2598,7 @@ annealing", URL = "http://link.aip.org/link/?JAP/84/4631/1", doi = "10.1063/1.368703", - notes = "coherent 3C-SiC, topotactic", + notes = "coherent 3C-SiC, topotactic, critical coherence size", } @Article{jones04, @@ -2428,7 +2648,7 @@ doi = "10.1103/PhysRevB.55.2188", publisher = "American Physical Society", notes = "ab initio c in si and di-carbon defect, no formation - energies", + energies, different migration barriers and paths", } @Article{burnard93, @@ -2487,3 +2707,88 @@ notes = "constrained conjugate gradient relaxation technique (crt)", } + +@Article{gali03, + title = "Correlation between the antisite pair and the ${DI}$ + center in Si{C}", + author = "A. Gali and P. De\'ak and E. Rauls and N. T. Son and + I. G. Ivanov and F. H. C. Carlsson and E. Janz\'en and + W. J. Choyke", + journal = "Phys. Rev. B", + volume = "67", + number = "15", + pages = "155203", + numpages = "5", + year = "2003", + month = apr, + doi = "10.1103/PhysRevB.67.155203", + publisher = "American Physical Society", +} + +@Article{chen98, + title = "Production and recovery of defects in Si{C} after + irradiation and deformation", + journal = "Journal of Nuclear Materials", + volume = "258-263", + number = "Part 2", + pages = "1803--1808", + year = "1998", + note = "", + ISSN = "0022-3115", + doi = "DOI: 10.1016/S0022-3115(98)00139-1", + URL = "http://www.sciencedirect.com/science/article/B6TXN-43G486N-47/2/56905f48f025ab98e5de4d6cde09c62b", + author = "J. Chen and P. Jung and H. Klein", +} + +@Article{weber01, + title = "Accumulation, dynamic annealing and thermal recovery + of ion-beam-induced disorder in silicon carbide", + journal = "Nuclear Instruments and Methods in Physics Research + Section B: Beam Interactions with Materials and Atoms", + volume = "175-177", + number = "", + pages = "26--30", + year = "2001", + note = "", + ISSN = "0168-583X", + doi = "DOI: 10.1016/S0168-583X(00)00542-5", + URL = "http://www.sciencedirect.com/science/article/B6TJN-435KH7Y-2R/2/8acc176700c95bb8614d96c40cfc5577", + author = "W. J. Weber and W. Jiang and S. Thevuthasan", + keywords = "Amorphization", + keywords = "Irradiation effects", + keywords = "Thermal recovery", + keywords = "Silicon carbide", +} + +@Article{bockstedte03, + title = "Ab initio study of the migration of intrinsic defects + in $3{C}-Si{C}$", + author = "Michel Bockstedte and Alexander Mattausch and Oleg + Pankratov", + journal = "Phys. Rev. B", + volume = "68", + number = "20", + pages = "205201", + numpages = "17", + year = "2003", + month = nov, + doi = "10.1103/PhysRevB.68.205201", + publisher = "American Physical Society", + notes = "defect migration in sic", +} + +@Article{rauls03a, + title = "Theoretical study of vacancy diffusion and + vacancy-assisted clustering of antisites in Si{C}", + author = "E. Rauls and Th. Frauenheim and A. Gali and P. + De\'ak", + journal = "Phys. Rev. B", + volume = "68", + number = "15", + pages = "155208", + numpages = "9", + year = "2003", + month = oct, + doi = "10.1103/PhysRevB.68.155208", + publisher = "American Physical Society", +} diff --git a/posic/publications/defect_combos.tex b/posic/publications/defect_combos.tex new file mode 100644 index 0000000..0b5068b --- /dev/null +++ b/posic/publications/defect_combos.tex @@ -0,0 +1,140 @@ +\documentclass[prb,twocolumn,superscriptaddress,a4paper,showkeys,showpacs]{revtex4} +\usepackage{graphicx} +\usepackage{subfigure} +\usepackage{dcolumn} +\usepackage{booktabs} +\usepackage{units} +\usepackage{amsmath} +\usepackage{amsfonts} +\usepackage{amssymb} + + +\begin{document} + +%\title{Mobility of Carbon in Silicon -- a first principles study} +\title{Extensive first principles study of carbon defects in silicon} +\author{F. Zirkelbach} \author{B. Stritzker} +\affiliation{Experimentalphysik IV, Universit\"at Augsburg, 86135 Augsburg, Germany} +\author{K. Nordlund} +\affiliation{Department of Physics, University of Helsinki, 00014 Helsinki, Finland} +\author{J. K. N. Lindner} +\author{W. G. Schmidt} \author{E. Rauls} +\affiliation{Department Physik, Universit\"at Paderborn, 33095 Paderborn, Germany} + +\begin{abstract} +We present a first principles investigation of the mobility of carbon interstitials in silicon. +The migration mechanism of carbon [100] dumbbell interstitials in otherwise defect-free silicon has been investigated using density functional theory calculations. +Furthermore, the influence of near-by vacancies, carbon interstitial and substitutional defects and silicon self-interstitials has been investigated systematically. +A long range capture radius for vacancies has been found.... +\end{abstract} + +\keywords{point defects, migration, interstitials, first principles calculations } +\pacs{ find out later... } +\maketitle + +% -------------------------------------------------------------------------------- +\section{Introduction} + +% Frank: Intro: hier kuerzer als in dem anderen Paper, dieselben (und mehr) Zitate bzgl. der Defekte (s. letzte Mail). SiC-precipitation würde ich schon erwähnen, aber nicht so detailliert. + +Silicon carbide (SiC) is a promising material for high-temperature, high-power and high-frequency electronic and optoelectronic devices employable under extreme conditions\cite{edgar92,morkoc94,wesch96,capano97,park98}. +Ion beam synthesis (IBS) consisting of high-dose carbon implantation into crystalline silicon (c-Si) and subsequent or in situ annealing constitutes a promising technique to fabricate nano-sized precipitates and thin films of cubic SiC (3C-SiC) topotactically aligned to and embedded in the silicon host\cite{borders71,lindner99,lindner01,lindner02}. +However, the process of the formation of SiC precipitates in Si during C implantation is not yet fully understood. +Based on experimental studies\cite{werner96,werner97,eichhorn99,lindner99_2,koegler03} it is assumed that incorporated C atoms form C-Si dimers (dumbbells) on regular Si lattice sites. +The highly mobile C interstitials agglomerate into large clusters followed by the formation of incoherent 3C-SiC nanocrystallites once a critical size of the cluster is reached. +In contrast, investigations of the precipitation in strained Si$_{1-y}$C$_y$/Si heterostructures formed by molecular beam epitaxy (MBE)\cite{strane94,guedj98} suggest an initial coherent clustering of substitutional instead of interstitial C followed by a loss of coherency once the increasing strain energy surpasses the interfacial energy of an incoherent 3C-SiC precipitate in c-Si. +These two different mechanisms of precipitation might be determined by the respective method of fabrication. +However, in another IBS study Nejim et al. propose a topotactic transformation remaining structure and orientation likewise based on the formation of substitutional C and a concurrent reaction of the excess Si self-interstitials with further implanted C atoms in the initial state\cite{nejim95}. +Solving this controversy and understanding the effective underlying processes will enable significant technological progress in 3C-SiC thin film formation driving the superior polytype for potential applications in high-performance electronic device production\cite{wesch96}. + +Atomistic simulations offer a powerful tool of investigation providing detailed insight not accessible by experiment. +A lot of theoretical work has been done on intrinsic point defects in Si\cite{bar-yam84,bar-yam84_2,car84,batra87,tang97,leung99,colombo02,al-mushadani03,posselt08,ma10}, threshold displacement energies in Si\cite{mazzarolo01,holmstroem08} important in ion implantation, C defects and defect reactions in Si\cite{tersoff90,dal_pino93,capaz94,burnard93,leary97,capaz98,zhu98,mattoni2002,park02,jones04}, the SiC/Si interface\cite{chirita97,kitabatake93,cicero02,pizzagalli03} and defects in SiC\cite{bockstedte03,rauls03a,gao04,posselt06,gao07}. +However, none of the mentioned studies consistently investigates entirely the relevant defect structures and reactions concentrated on the specific problem of 3C-SiC formation in C implanted Si. +% but mattoni2002 actually did a lot. maybe this should be mentioned! + +By first principles atomistic simulations this work aims to shed light on basic processes involved in the precipitation mechanism of SiC in Si. +During implantation defects such as vacancies (V), substitutional C (C$_{\text{s}}$), interstitial C (C$_{\text{i}}$) and Si self-interstitials (Si$_{\text{i}}$) are created, which play a decisive role in the precipitation process. +In the following a systematic investigation of density functional theory (DFT) calculations of the structure, energetics and mobility of carbon defects in silicon as well as the influence of other point defects in the surrounding is presented. + +% -------------------------------------------------------------------------------- +\section{Methodology} + +The first-principles DFT calculations were performed with the plane-wave based Vienna Ab-initio Simulation Package (VASP)\cite{kresse96}. +The Kohn-Sham equations were solved using the generalized-gradient XC-functional approximation proposed by Perdew and Wang (GGA-PW91)\cite{perdew86,perdew92}. +The electron-ion interaction is described by norm-conserving ultra-soft pseudopotentials\cite{hamann79} as implemented in VASP\cite{vanderbilt90}. +Throughout this work an energy cut-off of \unit[300]{eV} was used to expand the wave functions into the plane-wave basis. +Sampling of the Brillouin zone was restricted to the $\Gamma$-point. +The defect structures and the migration paths were modelled in cubic supercells containing $216\pm2$ Si atoms. +The ions and cell shape are allowed to change in order to realize a constant pressure simulation. +Spin polarization has been fully accounted for. + +Migration and recombination pathways have been ivestigated utilizing the constraint conjugate gradient relaxation technique (CRT)\cite{kaukonen98}. +The defect formation energy $E-N_{\text{Si}}\mu_{\text{Si}}-N_{\text{C}}\mu_{\text{C}}$ is defined by chosing SiC as a particle reservoir for the C impurity, i.e. the chemical potentials are determined by the cohesive energies of a perfect Si and SiC supercell after ionic relaxation. + +\section{Results} + +%After the implantation of C into Si, C interstitials are the most common defects in the Si sample. +%Their mobility is the crucial quantity to be investigated. +%However, the implantation process unavoidably creates a variety of further point defects, such as vacancies and silicon self-interstitials. +%Already during implantation and also in the subsequent annealing process, further defects can evolve from these, like pair defects or substitutional carbon. +As mentioned in the introduction the implantation of highly energetic C atoms results in a multiplicity of possible defect configurations. +Next to individual Si$_{\text{i}}$, C$_{\text{i}}$, V and C$_{\text{s}}$ defects combinations of these defects believed to be interesting for the problem under study have been investigated. + +\subsection{Separated defects in silicon} +% we need both: Si self-int & C int ground state configuration + +Several geometries have been calculated to be stable for intrinsic and carbon interstitials. +Fig.\ref{fig:interstitials} shows the obtained structures. +Table \ref{table:formation} summarizes the formation energies of the geometries a carbon interstitial can take in an otherwise perfect Si +crystal. + +%% Kurze Beschreibung der Migration - auch wie im anderen paper, auch nur DFT. Und: \cite{zirkelbach10} ... to be published (2010). + +\subsection{C$_I$ next to further C interstitials} +\subsection{C$_I$ next to C$_{\text{s}}$} +\subsection{C$_I$ next to vacancies} +\subsection{C$_{\text{s}}$ next to Si self interstitials} + +%% Viele Bilder... da kann ich zunächst gar nicht soviel zu schreiben.... + +\section{Discussion} +Our calculations show that point defects which unavoidably are present after ion implantation significantly influence the mobility of implanted carbon +in the silicon crystal. +A large capture radius has been found for... +Especially vacancies.... + + +\section{Summary} +In summary, we have shown that ... + +% ---------------------------------------------------- +\section*{Acknowledgment} +We gratefully acknowledge financial support by the Bayerische Forschungsstiftung (DPA-61/05) and the Deutsche Forschungsgemeinschaft (DFG SCHM 1361/11). + +% --------------------------------- references ------------------- + +\bibliography{../../bibdb/bibdb}{} +\bibliographystyle{h-physrev3} + +%\begin{thebibliography}{99} +%\bibitem{kresse96} G. Kresse and J. Furthm\"uller, +% Comput. Mater. Sci. {\bf 6}, 15 (1996). +%\bibitem{perdew92} J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh and C. Fiolhais, +% Phys. Rev. B {\bf 46}, 6671 (1992). +%\bibitem{ceperley80} D. M. Ceperley and B. J. Alder, +% Phys. Rev. Lett. {\bf 45}, 556 (1980). +%\bibitem{perdew81} J. P. Perdew and A. Zunger, +% Phys. Rev. B {\bf 23}, 5048 (1981). +%\bibitem{bloechel94} P. E. Bl\"ochl, +% Phys. Rev. B {\bf 50}, 17953 (1994). +%\bibitem{kresse99} G. Kresse and D. Joubert, +% Phys. Rev. B {\bf 59}, 1758 (1999). +%\bibitem{monk76} H. J. Monkhorst and J. D. Pack, +% Phys. Rev. B {\bf 13}, 5188 (1976). +%\bibitem{rauls03a} E. Rauls, A. Gali, P. De´ak, and Th. Frauenheim, Phys. Rev. B, 68, 155208 (2003). +%\bibitem{rauls03b} E. Rauls, U. Gerstmann, H. Overhof, and Th. Frauenheim, Physica B, Vols. 340-342, p. 184-189 (2003). +%\bibitem{gerstmann03} U. Gerstmann, E. Rauls, Th. Frauenheim, and H. Overhof, Phys. Rev. B, 67, 205202, (2003). +%\end{thebibliography} + +\end{document} + -- 2.39.2