Tuesday

Tuesday September 11

registration and coffee will be available starting at 7.30

8.15 - 10.00 General Session: Chalcogenides

Chair: Prof. Johnson

8.15 The interplay between off-stoichiometry and intrinsic point defects in quaternary compound semiconductors

(invited) Susan Schorr (1,2)

(1) helmholtz-Zentrum Berlin for Materials and Energy, (2) Freie Universität Berlin

8.45 Defects and dopability in diamond-like semiconductors

Sam Miller (1), Eric Toberer (2), Brenden Ortiz (2), Prashun Gorai (2), Kiarash Gordiz (2), Jeff Snyder (2)

(1) Northwestern University, (2) Colorado School of Mines

9.00 II-VI and I2-II-IV-VI4 compound single crystal solar cells with high open-circuit voltage

Akira Nagaoka (1, 3), Darius Kuciauskas (2), Yoshitaro Nose(1), Michael A. Scarpulla (3)

(1) Kyoto University, (2) National Renewable Energy Laboratory (NREL), (3) University of Utah

9.15 Shining Light on Perovskite Chalcogenides: Semiconductors for Visible to Infrared Optoelectronics

(invited) Jayakanth Ravichandran (1,2)

(1) Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, CA 90089, (2) Ming Hsieh Department of Electrical Engineering, University of Southern California, Los Angeles, CA 90089,

09.45 - 10.30 Morning Break

coffee and snacks will be provided

10.30 - 12.00 Breakout Session A: Battery Materials

Chair: Prof. Neilson

10.30 Origin of charge compensation and its effect on the stability of oxide cathodes for Li-ion batteries

Su-Huai Wei and Peng Zhang

Beijing Computational Science Research Center, Beijing, China

10.45 Electrochemical AES Mapping and operando XPS Measurements of SEI Formation and Evolution in Li2S-P2S5 Solid-State Electrolytes

Kevin N. Wood1, K. Xerxes Steirer2, Simon E. Hafner3, Chunmei Ban1, Shriram Santhanagopalan1, Se-Hee Lee3, and Glenn Teeter1

(1) National Renewable Energy Laboratory, (2) Colorado School of Mines, (3) University of Colorado

11.00 Computational Accelerated Design of Materials and Interfaces for All-Solid-State Li-ion Batteries

(invited) Yifei Mo

University of Maryland, College Park, MD

11.30 SnGe Nanoalloys: Beyond Thermodynamic Limit

Karthik Ramasamy (1), Jeffrey Pietryga (1), Michael Brumbach (2), Sergei Ivanov (1)

(1) Los Alamos National Laboratory

(2) Sandia National Laboratory

11.45 Edge state effects on the nonlinear optical spectra of MoS2

Sabrina David (1), Xiaobo Yin (1,2,3)

(1) University of Colorado Boulder, Materials Science and Engineering, (2) University of Colorado Boulder, Mechanical Engineering, (3) University of Colorado Boulder, Physics

10.30 - 12.15 Breakout Session B: Chalcogenide Materials

Chair: Prof. Ravichandran

10.30 Diffusion Controlled Solid State Reactions: Systematic Structural Changes in Multinary Compounds by Design

(invited) David C. Johnson

Department of Chemistry and Materials Science Institute

11.00 Synthesis of layered sulfide heterostructures from designed precursor by RF sputtering

Dennice Roberts (1,2), Sage Bauers (2), Andriy Zakutayev (2)

(1) University of Colorado at Boulder (2) National Renewable Energy Labboratory

11.15 Solar Cells with Ternary CdTeSe Alloys

James Sites, Amit Munshi, Tao Song, Alexandra Huss, and W.S. Sampath

Colorado State University, Fort Collins, CO 80523 USA

11.30 Photovoltaic properties of CuSbS2 thin films by heating Sb2S3-Cu layers : Effects of thickness and heat treatments

Vineetha Vinayakumar (1), Sadasivan Shaji (1), David Avellaneda Avellaneda (1), Bindu Krishnan (1)

(1) Facultad de Ingeniería Mecánica y Eléctrica, Universidad Autónoma de Nuevo León, San Nicolás de los Garza, Nuevo León, 66455, Mexico.

11.45 High throughput exploration of multinary chalcogenide semiconductors as p-type transparent conductors

Rachel Woods-Robinson (1,2,3), Shyam Dwaraknath (2), Danny Broberg (1), Andriy Zakutayev (3), Kristin Persson (1,2)

(1) UC Berkeley, (2) Lawrence Berkeley National Laboratory, (3) National Renewable Energy Laboratory

12.00 Using an Atomic Sulfur Source with Sputtering to grow Sulfide and Oxysulfide Compound Semiconductors

John Perkins (1), Joshua Ford (1,2), Philip Parilla (1), Bart Van Zeghbroeck (2), David Ginley (1), Andriy Zakutayev (1)

(1) National Renewable Energy Laboratory, (2) University of Colorado – Boulder

10.30 - 12.15 Breakout Session C: Nitride Materials

Chair: Prof. Lambrecht

10.30 Impact of Structure on Optical Properties of ZnGeN2 Thin Films Grown by Combinatorial Sputtering

Celeste L. Melamed (1,2), Elisabetta Arca (1), Rachel Woods-Robinson (3), Angela N. Fioretti (1,2), Stephan Lany (1), Andriy Zakutayev (1), Eric S. Toberer (2,1), Adele C. Tamboli (1,2)

(1) National Renewable Energy Laboratory, (2) Colorado School of Mines, (3) University of California Berkeley

10.45 Ordering in the mixed ZnGeN2-GaN alloy system: crystal structures and band structures of ZnGeGa2N4 from first-principles

Benthara Hewage Dinushi Jayatunga, Sai Lyu, Santosh Kumar

Radha, Kathleen Kash and Walter R. L. Lambrecht

Department of Physics, Case Western Reserve University, 10900

Euclid Avenue, Cleveland, Ohio 44106-7079, USA

11.00 Zinc-Germanium Oxynitride – Structural Simplicity versus Chemical Complexity

Joachim Breternitz(1), Susan Schorr(1,2)

(1) Helmholtz-Zentrum Berlin für Materialien und Energie, Structure and Dynamics of Energy Materials, Hahn-Meitner Platz 1, 14109 Berlin, Germany, (2) Freie Universität Berlin, Department Geosciences, Malteserstraße 74-100, 12249 Berlin, Germany

11.15 InGaN-ZnSnN2 quantum wells for high efficiency amber light emitting diodes

Md Rezaul Karim (1), Hongping Zhao (1,2)

(1) Department of Electrical and Computer Engineering, The Ohio State University, Columbus, Ohio 43210, USA, (2) Department of Materials Science and Engineering, The Ohio State University, Columbus, Ohio 43210, USA

11.30 Search, discovery, and properties of ternary nitrides

(invited) S. Lany (1), A. Holder (2), W. Sun (3), E. Arca (1), S. Bauers (1), K. Heinselman (1) G. Ceder (3), A. Zakutayev (1)

(1) National Renewable Energy Laboratory, (2) University of Colorado Boulder, (3) Lawrence Berkeley National Laboratory

12.00 Experimental investigation of the computationally predicted Magnesium-Antimony-Nitrogen ternary system

Karen Heinselman (1), Stephan Lany (1), Andriy Zakutayev (1)

(1) National Renewable Energy Laboratory

12.15 - 13.30 Lunch Break

13.30 - 15.00 General Session: Nitrides

Chair: Prof. Holder

13.30 Heterovalent ternary nitride semiconductors and halide perovskites

(invited) Walter R. L. Lambrecht

Department of Physics, Case Western Reserve University

14.00 Order-disorder properties and optoelectronic applications of II-IV-V2 semiconductors

(invited) Adele Tamboli (1,2), Angela Fioretti (2), Celeste Melamed (2), Rekha Schnepf (2), Aaron Martinez (2), Andriy Zakutayev (1,2), Laura Schelhas (3), Stephan Lany (1), Eric Toberer (1,2)

(1) National Renewable Energy Lab, (2) Colorado School of Mines, (3) SLAC National Accelerator Lab

14.30 Prediction, synthesis, and properties of heterovalent rocksalt nitride semiconductors

Sage Bauers(1), Aaron Holder(1), Wenhao Sun(2,3), John Perkins(1), Gerbrand Ceder(2,3), Stephan Lany(1), Andriy Zakutayev(1)

(1) National Renewable Energy Laboratory, (2) Lawrence Berkeley National Laboratory, (3) University of California, Berkeley

14.45 High-Throughput Identification of Electrides from all Known Inorganic Materials

Lee A Burton (1)*, Francesco Ricci (1), Wei Chen, Gian-Marco Rignanese(1), Geoffroy Hautier (1)

(1) Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Chemin des Étoiles 8 bte L7.03.01 à 1348 Louvain-la-Neuve, Belgium

15.00 - 15.30 Afternoon Break

Finger food will be provided during the poster session

15.30 - 17.00 Poster Session 2

Even number presentations

(all posters can be displayed at all times Monday-Tuesday)

2 The possible localization of Mn dopant in the structure of TlInS2 ternary semiconductor

Esra Okumuş (1), Arzu I. Nadjafov (2), Yu. M. Chumakov (1,3), Y. Shim (4), K. Wakita (5), N. T. Mamedov (2), T. G. Mammadov (2), Faik A. Mikailzade (1,2), MirHasan Yu. Seyidov (1,2)

(1) Gebze Technical University, (2) Institute of Physics Azerbaijan National Academy of Sciences, (3) Institute of Applied Physics of the Academy of Sciences of Moldova, (4) Osaka Prefecture University, (5) Chiba Institute of Technology

4 Stability of Halide Perovskite Solar Cell Device: In-situ Observation of Oxygen Diffusion under Biasing

Hee Joon Jung (1), Daehan Kim (2), Sungkyu Kim (1), Joonsuk Park (3), Vinayak P. Dravid (1), Byungha Shin (2)

(1) Department of Materials Science and Engineering, Northwestern University, (2) Department of Materials Science and Engineering, Korea Advanced Institute of Science and Technology

(3) Department of Materials Science and Engineering, Stanford University

6 Physical Properties of (TlGaS2)1-х(TlInSe2)x Alloys

S.N. Mustafaeva, S.G. Jafarova, E.M. Kerimova

Institute of Physics

8 Ab initio calculations of phonon dispersion in CdGa2S4

Z.A. Jahangirli(1,2), Т.G. Кеrimovа(1), I.A. Mamedovа (1), N.А. Abdullayev (1), N.T. Mamedov (1)

(1) Institute of Physics, National Academy of Sciences 131, G. Javid pr., Az-1143, Baku, Azerbaijan, (2) Azerbaijan Technical University, Az-1073, Baku, Azerbaijan

10 Resonant interatomic Auger transition in chalcopyrite CuInSe2

Vladimir Grebennikov, Tatyana Kuznetsova

IMP UB RAS

12 Effect of copper vacancies on the position of the anion within the chalcopyrite type structure

Julien Marquardt (1,2), Christiane Stephan-Scherb (2,3), Susan Schorr (1,2)

(1) Helmholtz-Zentrum Berlin für Materialien und Energie

(2) Freie Universität Berlin

(3) Bundesanstalt für Materialforschung und -prüfung (BAM)

14 Crystallographic, optical, and electronic properties of (Cu1-xLix)2SnS3 photovoltaic semiconductor

Seiya Nakata(1),Tsuyoshi Maeda(1),Takahiro Wada(1)

(1)Ryukoku University

16 Combined effects of heat-light soaking and subsequent heating on NaF-treated CIGS thin film solar cells

Junpei Matsuura (1), Ishwor Khatri (2), Mutsumi Sugiyama (1,2), Tokio Nakada (2)

(1)Faculty of Science and Technology, (2)Research Institute for Science and Technology, Tokyo University of Science

18 Influence of defect of SnS related chalcogenide solar cell by Sn-S sputtering precursor

Taichi Tosuke, Takato Takaesu, Takenobu Funatsu and Mutsumi Sugiyama,

Tokyo University of Science

20 Porous Silicon Assisted Strong Photoluminescence of Fullerene Films

Tayyar Dzhafarov (1), Kazuki Wakita (2), Nazim Mamedov (1), Yegana Aliyeva(1),

Khuraman Ahmadova (1), Mamed Sadigov (1), Shirin Ragimov (1)

(1) Institute of Physics, Azerbaijan National Academy of Sciences, (2) Chiba Institute of Technology

22 Physical properties of tetragonal bulk CuMnAs

A. Nateprov1, G. Gurieva2,A. Franz2, S. Schorr2,3, V. Moshnyaga4

1Institute of Applied Physics, Str. Academiei 5, Chisinau, MD 2028, Moldova

2Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn-Meitner-Platz 1, 14109 Berlin, Germany

3 Free University Berlin, Institute of Geological Sciences, Malteserstr. 74-100, Berlin

4 Erstes Physikalisches Institut, Friedrich-Hund-Platz 1, 37077 Göttingen, Germany

24 Composition-ratio control of CZTS films deposited by PLD

Yuta Goto(1), Masahiro Kotani(1), Yong-Gu Shim(2), Kazuki Wakita(1)

(1)Chiba Institute of Technology, (2)Osaka Prefecture University

26 Stabilizing the cubic phase of the triple cation hybrid perovskite (FA,MA,Cs)PbI3

Frederike Lehmann (1,2), Alexandra Franz (2), Daniel M. Többens (2), José Antonio Márquez Prieto (2), Thomas Unold (2), Susan Schorr (2,3)

(1) Universität Potsdam, (2) Helmholtz-Zentrum Berlin für Materialien und Energie, (3) Freie Universität Berlin

28 Dielectric permittivity and ac-hopping conductivity in (TlGaSe2)1-x (TlInS2)x Solid Solutions

S,M.Asadov (1), S,N.Mustafaeva (2)

(1) Institute of Catalysis and Inorganic Chemistry, (2) Institute of Physics

30 Post-Deposition Recrystallization of Chloride Treated Cu(InxGa(1-x))Se2 Thin-Film Solar Cells

Elizabeth Palmiotti (1), Sina Soltanmohammad (1), Angus Rockett (1), Grace Rajan (2), Shankar Karki (2), Ben Belfore (2), Sylvain Marsillac (2)

(1) Colorado School of Mines (2) Old Dominion University

32 Understanding Excited State Properties of (Ga1-xZnx)(N1-xOx) Nanocrystals

Marta Sulima (1), Chi-Hung Chuang (1), Gordana Dukovic (1)

(1) University of Colorado Boulder

34 Understanding Photochemical H2 Generation from (Ga1-xZnx)(N1-xOx) Nanocrystals

Leah M. G. Hall (1), Pornthip Tongying (1), Gordana Dukovic (1)

(1) University of Colorado Boulder

36 Ab initio study of thermoelectric properties of ternary semiconductor TlInSe2

Nazim T. Mamedov (1), I. R. Amiraslanov (1), T. G. Mammadov (1), Nebahat Bulut (2), Yu. M. Chumakov (2, 3), S. Volz (4), M. Ishikawa (5), K. Wakita (6), MirHasan Yu. Seyidov (1, 2)

(1) Institute of Physics Azerbaijan National Academy of Sciences, AZ - 1143 Baku, Azerbaijan

(2) Gebze Technical University, 41400 Gebze, Kocaeli, Turkey,

(3) Institute of Applied Physics of the Academy of Sciences of Moldova, Academiei str. 5, Chisinau, MD 2028, Moldova

(4) Laboratoire d’Energe´tique Mole´culaire et Macroscopique, Combustion, UPR CNRS 288, Ecole Centrale Paris, Chatenay-Malabry 92295, France

(5) Chiba University, 1-33 Yayoi, Inage, Chiba 263-8522, Japan

(6) Chiba Institute of Technology, Narashino 275-0016, Japan

38 Accounting for the volume term at processing of thermodynamic parameteres of the ternary system Cu-Pb-Se at high pressure

Asadov Mirsalim M.(1) , Mamedov Asif N.(1,2), Ahmedova Nuray Y.(2), Babanly Nizameddin B.(3), Mamedov Elman I. (2)

(1) Institute of Catalysis and Inorganic Chemistry, Azerbaijan National Academy of Sciences, (2)Azerbaijan Technical University, (3) Baku State University

40 The effect of laser illumination on XPS spectra of CZTSe films

T.V. Kuznetsova (1,2), N. Johnson (3), V.I. Grebennikov (1,2), E. Pogue (3), J. Márquez-Prieto (4), I. Forbes (4), A. Rockett (5), P.R. Edwards (6), R.W. Martin (6), M.V. Yakushev (1,2,6)

(1) M.N. Miheev Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, Russia; (2) Ural Federal University, Ekaterinburg, Russia; (3) Department of Materials Science and Engineering,University of Illinois at Urbana-

Champaign, USA; (4) NPAG, Department of Physics and Electrical Engineering, Northumbria University, Newcastle, UK; (5) Department of Metallurgical and Materials Engineering at the Colorado School of Mines, USA; (6) Department of Physics, SUPA, University of Strathclyde, Glasgow, UK.

42 Pressure Response of Photoluminescence in Cesium Lead Iodide Perovskite Nanocrystals

J. Curtis Beimborn II (1,2), Leah M. G. Hall (2), Pornthip Tongying (2), Gordana Dukovic (2), J. Mathias Weber (1,2)

(1) JILA, University of Colorado Boulder (2) Department of Chemistry and Biochemistry, University of Colorado Boulder

44 Fabrication of Cu2ZnSn(S,Se)4 thin films by sulfurization of precursor evaporated from Cu2ZnSnSe4 compound

Mitsuki Nakashima (1), Kazuki Uenishi (1), Toshiyuki Yamaguchi (1), Junji Sasano (2), Masanobu Izaki (2)

(1) National Institute of Technology, Wakayama College, (2) Toyohashi University of Technology

46 Spatial distribution of Mn atoms in ferromagnetic (Zn,Sn,Mn)As2 thin films using atom probe reconstruction

H. Oomae (1), M. Shinoda (1), K. Sato (1), K. Mayama (2), H. Toyota (1), B. Mehdiyev (3), N. Uchitomi (1)

(1) Department of Electrical Engineering, Nagaoka University of Technology, (2) Toshiba Nanoanalysis Corporation, (3) Institute of Physics, National Academy of Sciences of Azerbaijan

48 The single-crystal multinary compounds as an environmentally friendly high-performance thermoelectric material

Akira Nagaoka (1), Taizo Masuda (2), Shintaro Yasui (3), Tomoyasu Taniyama (3, 4), Yoshitaro Nose (1)

(1) Kyoto University, (2) Toyota Motor Corporation, (3) Tokyo Institute of Technology, (4) Nagoya University

50 X-ray Fluorescence Holography Analysis of Local Structure in CuInSe2 and CuGaSe2

Sho Shirakata* 1, Naohisa Happo2, Shinya Hosokawa3, Koji Kimura4, and Kouichi Hayashi4

1 Graduate School of Engineering and science, Ehime University, Matsuyama, Ehime 790-8577, Japan 2 Graduate School of Information Sciences, Hiroshima City University, Hiroshima 731-3194, Japan 3 Graduate School of Science and Technology, Kumamoto University, Kumamoto 860-8555, Japan 4 Graduate School of Enginnering, Nagoya Institute of Technology, Nagoya, Aichi 466-8555, Japan

52 Effects of H2S annealing for Ag-Sn-S Thin Films Deposited by a Thermal Evaporation Method

Yoji Akaki(1), Kyohei Yoshinaga(1), Shigeyuki Nakamura(2), Hideaki Araki(3), Satoru Seto(4), Toshiyuki Yamaguchi(5)

(1)National Institute of Technology, Miyakonojo College, (2)National Institute of Technology, Tsuyama College, (3)National Institute of Technology, Nagaoka College, (4) National Institute of Technology, Ishikawa College, (5)National Institute of Technology, Wakayama College