# Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment https://mdr.nims.go.jp/datasets/c562e86d-4bdb-4a13-bba5-1aa7435dceca ## File - [Theoretical and data-driven approaches to semiconductors and dielectrics from prediction to experiment.pdf](https://mdr.nims.go.jp/filesets/444c1b6e-e347-4487-a8c5-5f33572d250e/download) ([Detail](https://mdr.nims.go.jp/filesets/444c1b6e-e347-4487-a8c5-5f33572d250e.md)) ## Id c562e86d-4bdb-4a13-bba5-1aa7435dceca ## Local identifier ## Visibility open_to_public ## State published ## Created at 2024-12-24T20:14:22.958014Z ## Updated at 2024-12-25T07:31:05.473665Z ## Published at 2024-12-25T23:30:42.474741Z ## Doi ## First published url https://doi.org/10.1080/14686996.2024.2423600 ## Date published 2024-12-31 ## Recorded date published 2024-12-31 ## Resource type journal_article ## Manuscript type vor ## Collection ## Title - title: 'Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment' title_type: original lang: en ## Description - description: Computational approaches using theoretical calculations and data scientific methods have become increasingly important in materials science and technology, with the development of relevant methodologies and algorithms, the availability of large materials data, and the enhancement of computer performance. As reviewed herein, we have developed computational methods for the design and prediction of inorganic materials with a particular focus on the exploration of semiconductors and dielectrics. High-throughput first-principles calculations are used to systematically and accurately predict the local atomic and electronic structures of polarons, point defects, surfaces, and interfaces, as well as bulk fundamental properties. Machine learning techniques are utilized to efficiently predict various material properties, construct phase diagrams, and search for materials satisfying target properties. These computational approaches have elucidated the mechanisms behind material functionalities and explored promising materials in combination with synthesis, characterization, and device fabrication. Examples include the development of ternary nitride semiconductors for potential optoelectronic and photovoltaic applications, the exploration of phosphide semiconductors and the optimization of heterointerfaces toward the improvement of phosphide-based photovoltaic cells, and the discovery of ferroelectricity in layered perovskite oxides and the theoretical understanding of its origin, all of which demonstrate the effectiveness of our computer-aided materials research. description_type: abstract lang: und ## Creator - name: Fumiyasu Oba role: author orcid: https://orcid.org/0000-0001-7178-5333 - name: Takayuki Nagai role: author orcid: https://orcid.org/0009-0001-3284-3737 - name: Ryoji Katsube role: author orcid: https://orcid.org/0000-0003-4962-8547 - name: Yasuhide Mochizuki role: author orcid: https://orcid.org/0000-0002-8292-7736 - name: Masatake Tsuji role: author orcid: https://orcid.org/0000-0002-3404-6037 - name: Guillaume Deffrennes role: author orcid: https://orcid.org/0000-0002-3752-2537 - name: Kota Hanzawa role: author orcid: https://orcid.org/0000-0002-0995-9360 - name: Akitoshi Nakano role: author orcid: https://orcid.org/0000-0001-9780-5179 - name: Akira Takahashi role: author orcid: https://orcid.org/0000-0002-3159-9007 - name: Kei Terayama role: author orcid: https://orcid.org/0000-0003-3914-248X - name: Ryo Tamura role: author orcid: https://orcid.org/0000-0002-0349-358X organization: National Institute for Materials Science ror: https://ror.org/026v1ze26 - name: Hidenori Hiramatsu role: author orcid: https://orcid.org/0000-0002-5664-5831 - name: Yoshitaro Nose role: author orcid: https://orcid.org/0000-0002-8320-1953 - name: Hiroki Taniguchi role: author orcid: https://orcid.org/0000-0002-1773-7856 ## Contact agent ## Publisher organization: Informa UK Limited ## Managing organization ## Keyword - subject: semiconductors schema: not_defined - subject: dielectrics schema: not_defined ## Rights - identifier: https://creativecommons.org/licenses/by-nc/4.0/ ## Other identifier(s) ## Data origin - data_origin_type: other ## Embargo ## Journal - title: Science and Technology of Advanced Materials issn: '14686996' volume: '25' issue: '1' ## Conference ## Related item ## Funding - funder_name: the CREST - funder_name: Japan Science and Technology Corporation ## Instrument ## Instrument operator ## Instrument managing organization ## Measurement method ## Specimen ## Chemical composition ## Structure for specimen ## Structural feature for specimen ## Specific property for specimen ## Process for specimen treatment ## Computational method ## Energy level/transition state ## Software ## Custom property ## Fileset - id: 444c1b6e-e347-4487-a8c5-5f33572d250e filename: Theoretical and data-driven approaches to semiconductors and dielectrics from prediction to experiment.pdf content_type: application/pdf size: 2406961 md5: c234b598efd0e0acc84f9410e4baaab4 ## Thumbnail fileset_id: 444c1b6e-e347-4487-a8c5-5f33572d250e filename: Theoretical and data-driven approaches to semiconductors and dielectrics from prediction to experiment.pdf