Poster Session

[D3-PV21] Slot 21

Mon. Dec 13, 2021 6:30 PM - 8:00 PM D3-PV21 (online)

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6:30 PM - 8:00 PM

[D3-PV21-01] High-purity bulk synthesis and electronic properties of a two-dimensional layered semiconductor, alkaline earth transition metal nitrides

*Shigeru Kimura¹, Akihiro Shiraishi¹, Xinyi He¹, Takayoshi 2 Katase¹, keisuke Ide¹, Hidenori Hiramatsu¹, Hideo Hosono¹, Toshio Kamiya¹ (1. Tokyo Institute of Technology (Japan))

6:30 PM - 8:00 PM

[D3-PV21-02] Efficient Exploration of Proton Sites in Metal Oxides

*Naoki Tsunoda¹, Yu Kumagai¹, Fumiyasu Oba¹ (1. Tokyo Inst. of Tech. (Japan))

6:30 PM - 8:00 PM

[D3-PV21-03] Probe Microscopy Analysis of Defect-Driven Analog Memory Functions of TaO_x for Neuromorphic Computing

*Atsushi Tsurumaki-Fukuchi¹, Takayoshi Katase², Hiromichi Ohta³, Masashi Arita¹, Yasuo Takahashi¹ (1. Faculty of IST, Hokkaido Univ. (Japan), 2. MSL, Tokyo Tech. (Japan), 3. RIES, Hokkaido Univ. (Japan))

6:30 PM - 8:00 PM

[D3-PV21-04] Point Defects in CuMO₂ (M = Al, Ga, In): A First-Principles Study

*Tomoya Gake¹, Yu Kumagai¹, Akira Takahashi¹, Fumiyasu Oba¹ (1. Tokyo Inst. of Tech. (Japan))

6:30 PM - 8:00 PM

[D3-PV21-05] Fabrication and characterization of resistive random-access memory device using amorphous 12CaO• 7Al2O3

*Tasuke Kadono¹, Keisuke Ide¹, Takayoshi Katase¹, Hidenori Hiramatsu¹, Hideo Hosono¹, Toshio Kamiya¹ (1. Tokyo Institute of Technology (Japan))

Oral Session

[D3-O3] Slot 03

Tue. Dec 14, 2021 9:00 AM - 11:00 AM Room O (G316)

Chair: Alexander Shluger (UCL), Fumiyasu Oba (Tokyo Tech)

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Opening Remark （9:00 AM - 9:05 AM）

9:05 AM - 9:45 AM

[D3-O3-01 (Symposium Keynote)] Controlled Doping of Gallium Oxide and Aluminum Gallium Oxide Alloys

*Chris G. Van de Walle¹ (1. Univ. of California Santa Barbara (United States of America))

9:45 AM - 10:00 AM

[D3-O3-02] Local electronic structure of hydrogen in wide-gap semiconductor β-Ga₂O₃

*Masatoshi Hiraishi¹, Hirotaka Okabe¹, Akihiro Koda^1,2, Ryosuke Kadono^1,2, Keisuke Ide³, Toshio Kamiya^3,4, Hideo Hosono⁴ (1. KEK-IMSS (Japan), 2. Sokendai (Japan), 3. Tokyo Tech. MSL (Japan), 4. Tokyo Tech (MCES) (Japan))

10:00 AM - 10:15 AM

[D3-O3-03] Polaron self-trapping and defect-trapping open shell transition metal oxides

*Hannes Raebiger¹, Soungmin Bae¹ (1. Yokohama National University (Japan))

10:15 AM - 10:30 AM

[D3-O3-04] Ab initio insights into polaron formation barriers

*Shuaishuai Yuan¹, Zi Wang¹, Maximilian L. F. Baron¹, Kirk H. Bevan¹ (1. McGill Univ. (Canada))

10:30 AM - 10:45 AM

[D3-O3-05] N-type conduction in Cl-doped SnS thin film

*Issei Suzuki¹, Sakiko Kawanishi¹, Sage R Bauers², Andriy Zakutayev², Hiroyuki Shibata¹, Minseok Kim³, Hiroshi Yanagi³, Takahisa Omata¹ (1. Tohoku Univ. (Japan), 2. National Renewable Energy Lab. (United States of America), 3. Univ. of Yamanashi (Japan))

Poster Session

[D3-PR13] Slot 13

Tue. Dec 14, 2021 2:00 PM - 3:30 PM D3-PR13 (G403-404)

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2:00 PM - 3:30 PM

[D3-PR13-01] High-purity bulk synthesis and electronic properties of a two-dimensional layered semiconductor, alkaline earth transition metal nitrides

*Shigeru Kimura¹, Akihiro Shiraishi¹, Xinyi He¹, Takayoshi 2 Katase¹, keisuke Ide¹, Hidenori Hiramatsu¹, Hideo Hosono¹, Toshio Kamiya¹ (1. Tokyo Institute of Technology (Japan))

2:00 PM - 3:30 PM

[D3-PR13-02] Efficient Exploration of Proton Sites in Metal Oxides

*Naoki Tsunoda¹, Yu Kumagai¹, Fumiyasu Oba¹ (1. Tokyo Inst. of Tech. (Japan))

2:00 PM - 3:30 PM

[D3-PR13-03] Probe Microscopy Analysis of Defect-Driven Analog Memory Functions of TaO_x for Neuromorphic Computing

*Atsushi Tsurumaki-Fukuchi¹, Takayoshi Katase², Hiromichi Ohta³, Masashi Arita¹, Yasuo Takahashi¹ (1. Faculty of IST, Hokkaido Univ. (Japan), 2. MSL, Tokyo Tech. (Japan), 3. RIES, Hokkaido Univ. (Japan))

2:00 PM - 3:30 PM

[D3-PR13-04] Point Defects in CuMO₂ (M = Al, Ga, In): A First-Principles Study

*Tomoya Gake¹, Yu Kumagai¹, Akira Takahashi¹, Fumiyasu Oba¹ (1. Tokyo Inst. of Tech. (Japan))

2:00 PM - 3:30 PM

[D3-PR13-05] Fabrication and characterization of resistive random-access memory device using amorphous 12CaO• 7Al2O3

*Tasuke Kadono¹, Keisuke Ide¹, Takayoshi Katase¹, Hidenori Hiramatsu¹, Hideo Hosono¹, Toshio Kamiya¹ (1. Tokyo Institute of Technology (Japan))

Oral Session

[D3-O5] Slot 05

Tue. Dec 14, 2021 4:00 PM - 6:00 PM Room O (G316)

Chair: Bob Schroeder (UCL), Hiroshi Mizoguchi (NIMS)

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4:00 PM - 4:30 PM

[D3-O5-01 (Symposium Invited)] Development and applications of X-ray fluorescence holography for unveiling defect structures

*Koichi Hayashi¹ (1. Nagoya Institute of Technology (Japan))

4:30 PM - 4:45 PM

[D3-O5-02] Electroactive role of Crystallographic Cavity in Na₃N

*Hiroshi MIZOGUCHI¹, Takayoshi Katase², Sang-Won Park³, Hideo Hosono³ (1. National Institute for Materials Science (Japan), 2. Laboratory for Materials and Structures, Institute of Innovative Research, Tokyo Institute of Technology (Japan), 3. Materials Research Center for Element Strategy, Tokyo Institute of Technology (Japan))

4:45 PM - 5:00 PM

[D3-O5-03] Exciton self-trapping and related broad emissions in Bi based zero-dimensional Cs₃Bi₂I₉

*Soungmin Bae¹, Hannes Raebiger¹ (1. Yokohama Naitonal Univ. (Japan))

5:00 PM - 5:15 PM

[D3-O5-04] Tunable Phase Transitions in a Two-Dimensional Superionic Conductor

*Alexander Rettie¹ (1. Univ. College London (UK))

5:15 PM - 5:30 PM

[D3-O5-05] Crystallographic and Optical Studies on Impurity-Reduced Octahedral Molybdenum Cluster Compounds

*Norio Saito^1,2,3, Yoshitaka Matsushita¹, Yoshiki Wada^1,2, Pierric Lemoine⁴, Stéphane Cordier⁴, Takeo Ohsawa^1,2, Fabien Grasset^1,2, Naoki Ohashi^1,2,5,6 (1. National Institute for Materials Science (NIMS) (Japan), 2. NIMS-LINK (UMI 3629) (Japan), 3. Tokyo University of Science (Japan), 4. ISCR, UMR CNRS 6226 (France), 5. NIMS-Saint-Gobain COE (Japan), 6. MCES Tokyo Tech. (Japan))

5:30 PM - 5:45 PM

[D3-O5-06] Self-doping N-type Organic Semiconductors Through Quaternary Ammonium Functionalities: Structures and Mechanisms of Doping

*Lewis Cowen¹, Bob Schroeder¹ (1. University College London (UK))

Oral Session

[D3-O6] Slot 06

Wed. Dec 15, 2021 9:00 AM - 11:00 AM Room Q (G318)

Chair: Kirk H. Bevan (McGill University), Naoki Ohashi (NIMS)

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9:00 AM - 9:40 AM

[D3-O6-01 (Symposium Keynote)] Perfectly Imperfect Materials

*Zac Ward¹ (1. Oak Ridge National Laboratory (United States of America))

9:40 AM - 9:55 AM

[D3-O6-02] Facet dependence of bulk oxygen vacancy formation in oxyapatite La_9.33(SiO₄)₆O₂

*Daiki Yamashita¹, Takashi Honda², Kazutaka Ikeda², Toshiya Otomo², Satoru Matsuishi¹ (1. Tokyo Institute of Technology (Japan), 2. High Energy Accelerator Research Organization (KEK) (Japan))

9:55 AM - 10:25 AM

[D3-O6-03 (Symposium Invited)] Characterizing the time resolved properties and structure of atomic scale defects using AFM techniques

*Peter Grutter¹ (1. McGill Univ. (Canada))

10:25 AM - 10:40 AM

[D3-O6-04] Curvature effects of graphene and carbon nanotube on molecular adsorption and quantum transport

*Yoshitaka Fujimoto¹, Susumu Saito¹ (1. Tokyo Inst. Tech. (Japan))

10:40 AM - 10:55 AM

[D3-O6-05] Capturing Dislocation Half-Loop Formation and Dynamics in Epitaxial Growth using the Phase-Field Crystal Method

*Salvador Valtierra Rodriguez¹, Matthew Frick¹, Nana Ofori-Opoku², Nathaniel Quitoriano¹, Nikolas Provatas¹, Kirk H. Bevan¹ (1. McGill Univ. (Canada), 2. Canadian Nuclear Labs. (Canada))

Oral Session

[D3-O9] Slot 09

Thu. Dec 16, 2021 1:30 PM - 3:30 PM Room M (G312+313)

Chair: Tomofumi Tada (Kyushu University), Peter Sushko (Pacific Northwest National Laboratory)

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1:30 PM - 2:00 PM

[D3-O9-01 (Symposium Invited)] Extended Defect Structures in Nanoscale Oxides Modulate Ionic Diffusion and Charge Separation

*Peter Sushko¹ (1. Pacific Northwest National Lab. (United States of America))

2:00 PM - 2:15 PM

[D3-O9-02] Synthesis of bulk silicon oxynitride glasses from aerogels

Yuta Osawa^1,2, Kenichiro Iwasaki², Ken-ichi Katsumata², Atsuo Yasumori², Takayuki Nakanishi², Yoshio Matsui¹, Toshiyuki Nishimura¹, Takeo Ohsawa¹, *Hiroyo Segawa^1,2, Naoki Ohashi^1,3 (1. National Institute for Materials Science (Japan), 2. Tokyo University of Science (Japan), 3. Tokyo Institute of Technology (Japan))

2:15 PM - 2:30 PM

[D3-O9-03] Analysis of Unique Atomic and Electronic Structures of Oxygen Vacancies in Amorphous SnO 2 by First-Principles Calculations and Machine Learning

*Shin Kiyohara¹, David Mora Fonz², Alexander Shluger², Yu Kumagai¹, Fumiyasu Oba¹ (1. Lab. for Materials and Structures, Inst. of Innovative Research, Tokyo Inst .of Tech. (Japan), 2. Department of Physics and Astronomy, Univ. College London (UK))

2:30 PM - 2:45 PM

[D3-O9-04] Photo-induced enhancement of dielectric permittivity in reduced LaAlO₃

*Takayuki Nagai¹, Akihide Kuwabara², Yu Kumagai³, Ichiro Terasaki⁴, Hiroki Taniguchi⁴ (1. Materials Res. Center for Element Strategy, Tokyo Inst. of Tech. (Japan), 2. Nanostructures Res. Lab., Japan Fine Ceramics Center (Japan), 3. Lab. for Materials and Structures, Tokyo Inst. of Tech. (Japan), 4. Dept. of Phys., Nagoya Univ. (Japan))

2:45 PM - 3:00 PM

[D3-O9-05] Automation of First-Principles Point Defect Calculations for Non-Metallic Materials

*Yu Kumagai¹, Akira Takahashi¹, Fumiyasu Oba¹ (1. Tokyo Institute of Technology (Japan))

3:00 PM - 3:15 PM

[D3-O9-06] Deposition of gas molecules in metal-oxide crystals

*Naoki Ohashi^1,2, Yoshio Matsui¹, Hiroyo Segawa^1,3, Alfian Noviyanto¹, Koji Kimoto¹, Toshiyuki Nishimura¹, Yuta Osawa^1,3, Kenji Watanabe¹ (1. Natl. Inst. Mater. Sci. (Japan), 2. Tokyo Inst. Tech. (Japan), 3. Tokyo Univ. Sci. (Japan))

3:15 PM - 3:30 PM

[D3-O9-07] Accurate mesoscale simulation for oxygen vacancy diffusion in BaTiO₃ by kinetic Monte Carlo method via free energy multicanonical sampling

*Tomofumi Tada^1,2, Masaaki Araidai³ (1. Tokyo Inst. of Tech. (Japan), 2. Kyushu Univ. (Japan), 3. Nagoya Univ. (Japan))

Oral Session

[D3-O10] Slot 10

Thu. Dec 16, 2021 4:00 PM - 6:00 PM Room M (G312+313)

Chair: Toshio Kamiya (Tokyo Tech), David Scanlon (UCL)

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4:00 PM - 4:30 PM

[D3-O10-01 (Symposium Invited)] Understanding Defects in “Simple” Binary Solar Absorbers: CdTe and Sb₂Se₃

*David O. Scanlon¹ (1. UCL (UK))

4:30 PM - 4:45 PM

[D3-O10-02] First-principles study of impurity-induced states in h-BN monolayer using hybrid functional

Taishi Haga¹, Shuaishuai Yuan², Kirk H. Bevan², *Susumu Saito¹ (1. Tokyo Institute of Technology (Japan), 2. McGill University (Canada))

4:45 PM - 5:00 PM

[D3-O10-03] Isovalent hole doping in p-type copper iodide semiconductor for earth abundant hole transport layers

*Kosuke Matsuzaki^1,2, Yaluhn Tang³, Naoki Tsunoda², Yu Kumagai², Kenji Nomura³, Fumiyasu Oba², Hideo Hosono² (1. National Inst. of Advanced Indus. Sci. and Tech. (Japan), 2. Tokyo Inst. of Tech. (Japan), 3. Univ. of California, San Diego (United States of America))

5:00 PM - 5:15 PM

[D3-O10-04] Enhanced thermoelectric figure-of-merit ZT in layered SnSe doped with isovalent Te and its origin clarified by density functional theory

*XINYI HE¹, Haoyun Zhang¹, Takumi Nose¹, Takayoshi Katase¹, Terumasa Tadano², Keisuke Ide¹, Hidenori Hiramatsu^1,3, Hideo Hosono³, Toshio Kamiya^1,3 (1. MSL, Tokyo Tech, Japan (Japan), 2. NIMS, Japan (Japan), 3. MCES, Tokyo Tech, Japan (Japan))

5:15 PM - 5:30 PM

[D3-O10-05] Local electronic structure of interstitial hydrogen in vanadium dioxide

*Hirotaka Okabe¹, Masatoshi Hiraishi¹, Akihiro Koda¹, Ryosuke Kadono¹, Takeo Ohsawa², Naoki Ohashi² (1. KEK-IMSS (Japan), 2. NIMS (Japan))

5:30 PM - 5:45 PM

[D3-O10-06] Multi-scale Modelling of Structural Evolution of Oxide Films

*Alexander Shluger¹, Jack Strand¹, Jonathon Cottom¹ (1. University College London (UK))

Closing Remark （5:45 PM - 5:50 PM）

Sessions

D. Frontiers of Advanced Electronic Materials » [D-3] Defect Functionalized Energy and Electronic Materials

[D3-PV21] Slot 21

[D3-O3] Slot 03

[D3-PR13] Slot 13

[D3-O5] Slot 05

[D3-O6] Slot 06

[D3-O9] Slot 09

[D3-O10] Slot 10

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