Meetings & Events

 

Spring 2011 Logo2011 MRS Spring Meeting & Exhibit

April 25-29, 2011 | San Francisco
Meeting Chairs: Ping Chen, Chang Beom-Eom, Samuel S. Mao, Ryan O'Hayre

Symposium YY : Computational Semiconductor Materials Science

2011-04-26   Show All Abstracts
YY1: Defects in Semiconductors I
Session Chairs
Lei Liu
Tuesday AM, April 26, 2011
Room 2014 (Moscone West)

9:30 AM - **YY1.1
Electronic Structure of O-vacancy in High-κ Dielectrics and Oxide Semiconductors.

Kee Joo Chang 1 , Byungki Ryu 1 , Hyeon-Kyun Noh 1 , Junhyeok Bang 2 , Eun-Ae Choi 3
1 Physics, Korea Advanced Institute of Science and Technology, Daejeon Korea (the Republic of), 2 Physics, Rensselaer Polytechnic Institute, Troy, New York, United States, 3 Memory Division, Samsung El. Co., Hwasung Korea (the Republic of)

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10:00 AM - YY1.2
First Principle Studies of the Doping Properties of BiVO4.

Wanjian Yin 1 , Su-Huai Wei 1 , Mowafak Al-Jassim 1 , John Turner 1 , Yanfa Yan 1
1 , National Renewable Energy Laboratory, Golden, Colorado, United States

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10:15 AM - YY1.3
Stable Complexes of Vacancies and Interstitial Group V Dopants in ZnO.

Brian Puchala 1 , Dane Morgan 1
1 Materials Science and Engineering, University of Wisconsin - Madison, Madison, Wisconsin, United States

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10:30 AM - YY1.4
Alkali Metal Doping in ZnO Studied by Hybrid Functional Calculations.

Yiyang Sun 1 , Shengbai Zhang 1
1 Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, Troy, New York, United States

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10:45 AM - YY1.5
Origin of Device Instability in Amorphous Indium-gallium-zinc Oxide Thin Film Transistors.

Hyeon-Kyun Noh 1 , Byungki Ryu 1 , Eun-Ai Choi 2 , Kee Joo Chang 1
1 Department of Physics, Korea Advanced Institute of Science and Technology, Daejeon Korea (the Republic of), 2 Memory Division, Samsung El. Co, Hwasung Korea (the Republic of)

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11:00 AM - *
break

11:30 AM - **YY1.6
Advances in Electronic Structure Methods for Defects and Impurities.

Chris Van de Walle 1 , John Lyons 1
1 , University of California, Santa Barbara, California, United States

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12:00 PM - YY1.7
Time-dependent Density Functional Study on the Excitation Spectrum of Point Defects in Semiconductors.

Adam Gali 1 2
1 Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, Budapest Hungary, 2 Department of Atomic Physics, Budapest University of Technology and Economics, Budapest Hungary

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12:15 PM - YY1.8
Quantum Computing with Defects.

Joel Varley 1 , Justin Weber 1 , William Koehl 1 , Bob Buckley 1 , Anderson Janotti 2 , Chris Van de Walle 2 , David Awschalom 1
1 Physics, University of California, Santa Barbara, Santa Barbara, California, United States, 2 Materials, University of California, Santa Barbara, Santa Barbara, California, United States

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12:30 PM - YY1.9
Oxygen Diffusion in SrTiO3.

Amit Samanta 1
1 Applied and Computational Mathematics, Princeton University, Princeton, New Jersey, United States

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YY2: Method of Electronic Structure Calculations
Session Chairs
Peter Yu
Tuesday PM, April 26, 2011
Room 2014 (Moscone West)

2:30 PM - **YY2.1
Calculating Semiconductor Properties Using Empirical and Ab Initio Computational Approaches.

Marvin Cohen 1
1 Physics, U of Calif, Berkeley, CA, California, United States

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3:00 PM - YY2.2
Strain Effects and First-principles Determination of Deformation Potentials in Group-III Nitrides.

Qimin Yan 1 , Patrick Rinke 1 2 , Matthias Scheffler 1 2 , Chris Van de Walle 1
1 Materials Department, University of California, Santa Barbara, Santa Barbara, California, United States, 2 , Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin Germany

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3:15 PM - YY2.3
Novel Method to Calculate Polarization Induced Interfacial Charges in GaN-AlN Heterostructures.

Rohan Mishra 1 , Oscar Restrepo 1 , Siddharth Rajan 2 1 , Wolfgang Windl 1
1 Materials Science and Engineering, The Ohio State University, Columbus, Ohio, United States, 2 Electrical and Computer Engineering, The Ohio State University, Columbus, Ohio, United States

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3:30 PM - **YY2.4
Correlation Effects in Transition Metal, Rare Earth, and Actinide Based Small gap Semiconductors: From GW to DMFT.

Gabriel Kotliar 1
1 Physics, Rutgers University, Piscataway, New Jersey, United States

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4:00 PM - *
Break

4:30 PM - **YY2.5
The Semiconductor Energy Gap : Temperature Dependence and Many-body Corrections.

Xavier Gonze 1
1 ETSF / IMCN, UCLouvain, Louvain-la-Neuve Belgium

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5:00 PM - **YY2.6
Theoretical Spectroscopy of Metal-insulator Transitions in Correlated Electron Materials.

Matteo Gatti 1
1 NanoBio Spectroscopy group, ETSF - UPV, San Sebastian Spain

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5:30 PM - YY2.7
The Absorption of Diamondoids from Time-dependent Hybrid Density Functional Calculations.

Márton Voros 1 , Tamas Demjen 2 , Adam Gali 2 1
1 Atomic Physics, Budapest University of Technology and Economics, Budapest Hungary, 2 , Hungarian Academy of Sciences, Research Institute for Solid State Physics and Optics, Budapest Hungary

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5:45 PM - YY2.8
Second-harmonic Generation Spectroscopy from Time-dependent Density-functional Theory.

Eleonora Luppi 2 1 3 , Hannes Huebener 2 3 , Matteo Bertocchi 4 , Elena Degoli 4 , Stefano Ossicini 4 , Valerie Veniard 2 3
2 , Laboratoire des Solides Irradiés, Ecole Polytechnique , Palaiseau France, 1 Department of Chemistry, University of California, Berkeley, Berkeley, California, United States, 3 , European Theoretical Spectroscopy Facility , Palaiseau France, 4 Dipartimento di Fisica, Universita’ degli studi di Modena e Reggio Emilia, Modena Italy

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2011-04-27   Show All Abstracts
YY3: Defects in Semiconductors II
Session Chairs
Li Yang
Wednesday AM, April 27, 2011
Room 2014 (Moscone West)

9:30 AM - **YY3.1
Defects in Complex Materials: Transparent Conducting Oxides and Chalcogenides.

Risto Nieminen 1
1 COMP/Applied Physics, Aalto University, Espoo Finland

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10:00 AM - YY3.2
Hybrid Functional Studies of Oxygen-related Defects in Hafnia and Zirconia.

John Lyons 1 , Anderson Janotti 1 , Chris Van de Walle 1
1 Materials, University of California, Santa Barbara, Santa Barbara, California, United States

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10:15 AM - YY3.3
Intrinsic Point Defects in Cadmium Telluride Studied Using Hybrid Density-functional Theory Calculations.

Paul Erhart 1 , Daniel Aberg 1 , Vincenzo Lordi 1
1 Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California, United States

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10:30 AM - YY3.4
First Principles Predictions of Intrinsic Defects in Aluminum Arsenide, AlAs.

Peter Schultz 1
1 Multiscale Dynamic Materials Modeling 1435, Sandia National Laboratories, Albuquerque, New Mexico, United States

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10:45 AM - YY3.5
Atomic-scale Modeling of Transition-metal Doping of Semiconductor Quantum Dots.

Tejinder Singh 1 , Triantafillos Mountziaris 1 , Dimitrios Maroudas 1
1 Chemical Engineering, University of Massachusetts, Amherst, Massachusetts, United States

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11:00 AM - *
break

11:30 AM - **YY3.6
Speculations about Making Nickelate High-temperature Superconductors.

Xiaoping Yang 1 , Ole Krogh Andersen 1 , P. Hansmann 2 , A. Toschi 2 , K. Held 2
1 , Max-Planck-Institut fuer Festerkoerperforschung, Stuttgart Germany, 2 , Vienna University of Technology, Vienna Austria

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12:00 PM - **YY3.7
Role of Intrinsic Defects in Doping Semiconductors with Rare Earth Elements and Molecules.

Peter Yu 1 2
1 Department of Physics, University of California at Berkeley, Berkeley, California, United States, 2 Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley , California, United States

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12:30 PM - YY3.8
Investigating Dislocations in Silicon Using Molecular Dynamics Simulations.

Lucas Hale 1 , Xiaowang Zhou 3 , Neville Moody 4 , Roberto Ballarini 2 , William Gerberich 1
1 Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota, United States, 3 Mechanics of Materials, Sandia National Laboratories, Livermore, California, United States, 4 Hydrogen and Metallurgy Science, Sandia National Laboratories, Livermore, California, United States, 2 Civil Engineering, University of Minnesota, Minneapolis, Minnesota, United States

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12:45 PM - YY3.9
Effect of Pressure and Stress on Blistering Induced by Hydrogen Implantation in Silicon.

Christophe Coupeau 1 , Eloi Dion 1 , Marie-Laure David 1 , Jerome Colin 1 , Jean Grilhe 1
1 , Institut P', Universite de Poitiers/CNRS/ENSMA, Futuroscope France

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YY4: Low Dimensional Materials I
Session Chairs
Xin-Gao Gong
Wednesday PM, April 27, 2011
Room 2014 (Moscone West)

2:30 PM - **YY4.1
Novel Electronic and Optical Properties of Graphene and Graphene Nanostructures.

Steven Louie 1 2
1 Department of Physics, University of California at Berkeley, Berkeley, California, United States, 2 Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, United States

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3:00 PM - **YY4.2
Excitonic Effects on the Optical Absorption Spectra of Graphene.

Li Yang 1
1 Department of Physics, Washington University in St. Louis, Saint Louis, Missouri, United States

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3:30 PM - YY4.3
First-principles Study of Gas Adsorption and Catalysis of Defect-engineered Graphenes and Nanotubes.

Yong-Hyun Kim 1 , Sang-Ouk Kim 2 , Duck Hyun Lee 2 , Heechol Choi 3 , Young Choon Park 3 , Yoon Sup Lee 3
1 Graduate School of Nanoscience and Technology, KAIST, Daejeon Korea (the Republic of), 2 Department of Materials Science and Engineering, KAIST, Daejeon Korea (the Republic of), 3 Department of Chemistry, KAIST, Daejeon Korea (the Republic of)

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3:45 PM - YY4.4
Tensile Strain Effects on Absorption and Diffusion of H Atom on Graphene.

Ming Yang 1 2 , Chun Zhang 1 , Ariando Ariando 1 2
1 Physics Department, National University of Singapore, Singapore Singapore, 2 Nanocore, National University of Singapore, Singapore Singapore

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4:00 PM - *
Break

4:30 PM - **YY4.5
Excitonic Effects on the Optical Properties of SiC Sheet and Nanotubes.

Hung-Chung Hsueh 1 , Guang-Yu Guo 2 3 , Steven Louie 4 5
1 Department of Physics, Tamkang University, Taipei 25137 Taiwan, 2 Graduate Institute of Applied Physics, National Chengchi University, Taipei 11605 Taiwan, 3 Department of Physics, National Taiwan University, Taipei 10617 Taiwan, 4 Department of Physics, University of California, Berkeley, California, United States, 5 Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, United States

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5:00 PM - YY4.6
Molecular Dynamics Simulation Study of Silicon Nanowires Oxidation.

Byung-Hyun Kim 1 2 , Mina Park 1 , Mauludi Ariesto Pamungkas 1 3 , Gyubong Kim 1 , Kwang-Ryeol Lee 1 , Yong-Chae Chung 2
1 Computational Science Center, Korea Institute of Science and Technology, Seoul Korea (the Republic of), 2 Department of Materials Science and Engineering, Hanyang University, Seoul Korea (the Republic of), 3 Department of Nanomaterial Science and Technology, University of Science and Technology, Daejon Korea (the Republic of)

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5:15 PM - YY4.7
Carbon Nanotube with Square Cross-section: An Ab Initio Investigation.

Pedro Autreto 1 , Marcelo Flores 1 , Sergio Legoas 2 , Douglas Galvao 1
1 Applied Physics, State University of Campinas, Campinas, Sao Paulo, Brazil, 2 Physics, Federal University of Roraima, Boa Vista, Roraima, Brazil

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2011-04-28   Show All Abstracts
YY8: Poster Session II
Session Chairs
Thursday PM, April 28, 2011
Salons 7-9 (Marriott)

1:00 AM -
YY8.12 Transferred to YY6.5

YY6: Semiconducting Energy Materials
Session Chairs
Yuan-Ping Feng
Thursday AM, April 28, 2011
Room 2014 (Moscone West)

10:00 AM - YY6.2
First-principles Study of III-V Semiconductor-water Interfaces for Photoelectrochemical Hydrogen Production.

Brandon Wood 1 , Tadashi Ogitsu 1 , Eric Schwegler 1
1 Quantum Simulations Group, LLNL, Livermore, California, United States

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10:15 AM - YY6.3
Prediction of Semiconductor Band Edge Positions in Aqueous Environments from First Principles.

Yabi Wu 1 , Maria Chan 1 2 , Gerbrand Ceder 1
1 Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 2 Center for Nanoscale Materials, Argonne National Laboratory, Argonne, Illinois, United States

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10:30 AM - YY6.4
Electronic Structure Study of the Reduced Anatase TiO2-x Using the GGA+Ud+Up Method.

Kwanghee Cho 1 2 , Hyung Dong Lee 2 , Seonggeon Park 2 , Blanka Magyari-Koepe 2 , Yoshio Nishi 2 , Sungjoo Hong 1 , Sungwoong Chung 1 , Jinwon Park 1 , Jaeyun Yi 1
1 Nt&I, hynix, Icheon Korea (the Republic of), 2 Electronic Engineering, Stanford, Stanford, California, United States

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10:45 AM - YY6.5
From Atomistic to Device Scale Modeling of Organic Photovoltaics: Linking Coarse-grained Molecular Dynamics with Phase Field Modeling.

Olga Wodo 1 , R. Jaeger 1 , Monica Lamm 2 , Baskar Ganapathysubramanian 1
1 Mechanical Engineering, Iowa State University, Ames, Iowa, United States, 2 Chemical and Biological Engineering, Iowa State University, Ames, Iowa, United States

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11:00 AM - *
Break

11:30 AM - **YY6.6
Theoretical Understanding of the Stability and Defect Properties of Cu2ZnSn(S,Se)4 Solar Cell Absorbers.

Xin-Gao Gong 1
1 , Fudan University, Shanghai China

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12:00 PM - YY6.7
First Principles Calculations of Defect Formation in In-free Photovoltaic Semiconductors Cu2ZnSnSe4, Cu2ZnGeSe4 and u2ZnSiSe4.

Tsuyoshi Maeda 1 , Satoshi Nakamura 1 , Takahiro Wada 1
1 Department of Materials Chemistry, Ryukoku University, Otsu, Shiga, Japan

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12:15 PM - YY6.8
Phase Stability and Electronic Structure of In-free Photovoltaic Materials Cu2ZnSnS4, Cu2ZnGeS4 and Cu2ZnSiS4 by First-principles Calculations.

Satoshi Nakamura 1 , Tsuyoshi Maeda 1 , Takahiro Wada 1
1 Department of Materials Chemistry, Ryukoku university, Otsu, Shiga, Japan

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12:30 PM - YY6.9
Can Hot Electron Transfer Contribute to Charge Generation in Organic Photovoltaic Materials?

James Kirkpatrick 1
1 , Oxford University, Oxford United Kingdom

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12:45 PM - YY6.10
Morphology Descriptors of Bulk Heterojunctions in Thin Film Organic Solar Cells.

Olga Wodo 1 , S. Tirthapura 2 , S. Chaudhary 2 , Baskar Ganapathysubramanian 1
1 Mechanical Engineering, Iowa State University, Ames, Iowa, United States, 2 Department of Electrical and Computer Engineering, Iowa State University, Ames, Iowa, United States

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YY8: Poster Session II
Session Chairs
Thursday PM, April 28, 2011
Salons 7-9 (Marriott)

9:00 PM - YY8.10
Simulation of 4H-SiC UV Photodetector by Finite Element Method.

Stephane Biondo 1 , Wilfried Vervisch 1 , Laurent Ottaviani 1 , Olivier Palais 1
1 , IM2NP, Marseille France

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9:00 PM - YY8.11
Spin Relaxation Time in Group-IV Materials from First-principles.

Oscar Restrepo 1 , Wolfgang Windl 1
1 Materials Science and Engineering, The Ohio State University, Columbus, Ohio, United States

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9:00 PM - YY8.13
Electron Position Jumping in Double Concentric Quantum Rings.

Igor Filikhin 1 , Sergei Matinyan 1 , James Nimmo 1 , Branislav Vlahovic 1
1 Physics, North Carolina Central University, Durham, North Carolina, United States

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9:00 PM - YY8.2
Vacancy-mediated Diffusion in Biaxially Strained Si: A Cross-analysis of Ab Initio Calculations and Experimental Results.

Damien Caliste 1 2 , Konstantin Rushchanskii 1 , Pascal Pochet 1 2
1 INAC/L_Sim, CEA, Grenoble France, 2 , UJF, Grenoble France

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9:00 PM - YY8.3
Electronic Structure Calculations Using a Modified Thomas-Fermi Approximation.

Gregory Dente 1 , Michael Tilton 2 , Andrew Ongstad 3
1 , GCD Associates, Albuquerque, New Mexico, United States, 2 , Boeing, Kirtland AFB, New Mexico, United States, 3 , Air Force Research Laboratory, Kirtland AFB, New Mexico, United States

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9:00 PM - YY8.4
Ab Initio Calculation of the Binding Energy of Impurities in Semiconductors: Application to Silicon Nanowires.

Yann-Michel Niquet 1 , Luigi Genovese 2 , Christophe Delerue 3 , Thierry Deutsch 1
1 INAC/SP2M/L_Sim, CEA, Grenoble France, 2 , ESRF, Grenoble France, 3 ISEN, IEMN, Lille France

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9:00 PM - YY8.5
Reaction of Bis–diethylaminosilane with –OH on Si (001) Surface.

Seung-Bin Baek 1 , Dae-Hee Kim 1 , Yeong-Cheol Kim 1
1 Materials Engineering, Korea University of Technology and Education, Cheonan, Chungnam, Korea (the Republic of)

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9:00 PM - YY8.6
Scattering Simulations Based on FEM Strain Field Calculations for Nanofocus X-ray Diffraction at SiGe/Si(001) Nanostructures.

Martin Dubslaff 1 , Michael Hanke 1 , Sebastian Schoeder 2 , Manfred Burghammer 2 , Torsten Boeck 3 , Jens Patommel 4
1 , Paul Drude Institute for Solid State Electronics, Berlin Germany, 2 , European Synchrotron Radiation Facility, Grenoble France, 3 , Leibniz Insitute for Crystal Growth, Berlin Germany, 4 , Dresden University of Technology, Dresden Germany

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9:00 PM - YY8.7
Ab Initio Studies of the Structural Properties and of the Auger Recombination Rate of ZnMgO Alloys.

Markus Heinemann 1 , Marcel Giar 1 , Christian Heiliger 1
1 I. Physikalisches Institut, Justus Liebig University, Giessen Germany

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9:00 PM - YY8.9
Two-photon Absorption of Organic Semiconductor Materials Predicted with Density Functional Theory.

Iffat Nayyar 1 2 , Ivan Mikhailov 1 , Artem Masunov 1 2 3
1 NanoScience Technology Center, University of Central Florida, Orlando, Florida, United States, 2 Department of Physics, University of Central Florida, Orlando, Florida, United States, 3 Department of Chemistry, University of Central Florida, Orlando, Florida, United States

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