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  1. Article ; Online: Band Alignment of Oxides by Learnable Structural-Descriptor-Aided Neural Network and Transfer Learning.

    Kiyohara, Shin / Hinuma, Yoyo / Oba, Fumiyasu

    Journal of the American Chemical Society

    2024  Volume 146, Issue 14, Page(s) 9697–9708

    Abstract: The band alignment of semiconductors, insulators, and dielectrics is relevant to diverse material properties and device structures utilizing their surfaces and interfaces. In particular, the ionization potential and electron affinity are fundamental ... ...

    Abstract The band alignment of semiconductors, insulators, and dielectrics is relevant to diverse material properties and device structures utilizing their surfaces and interfaces. In particular, the ionization potential and electron affinity are fundamental quantities that describe surface-dependent band-edge positions with respect to the vacuum level. Their accurate and systematic determination, however, demands elaborate experiments or simulations for well-characterized surfaces. Here, we report machine learning for the band alignment of nonmetallic oxides using a high-throughput first-principles calculation data set containing about 3000 oxide surfaces. Our neural network accurately predicts the band positions for relaxed surfaces of binary oxides simply by using the information on bulk structures and surface termination planes. Moreover, we extend the model to naturally include multiple-cation effects and transfer it to ternary oxides. The present approach enables the band alignment of a vast number of solid surfaces, thereby opening the way to a systematic understanding and materials screening.
    Language English
    Publishing date 2024-03-28
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.3c13574
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Switchable Electric Dipole from Polaron Localization in Dielectric Crystals.

    Morita, Kazuki / Kumagai, Yu / Oba, Fumiyasu / Walsh, Aron

    Physical review letters

    2022  Volume 129, Issue 1, Page(s) 17601

    Abstract: Ferroelectricity in crystals is associated with the displacement of ions or rotations of polar units. Here we consider the dipole created by donor doping (D^{+}) and the corresponding bound polaron (e^{-}). A dipole of 6.15 Debye is predicted, from Berry ...

    Abstract Ferroelectricity in crystals is associated with the displacement of ions or rotations of polar units. Here we consider the dipole created by donor doping (D^{+}) and the corresponding bound polaron (e^{-}). A dipole of 6.15 Debye is predicted, from Berry phase analysis, in the Ruddlesden-Popper phase of Sr_{3}Ti_{2}O_{7}. A characteristic double-well potential is formed, which persists for high doping densities. The effective Hubbard U interaction can vary the defect state from metallic, a two-dimensional polaron, through to a zero-dimensional polaron. The ferroelectriclike behavior reported here is localized and distinct from conventional spontaneous lattice polarization.
    Language English
    Publishing date 2022-07-16
    Publishing country United States
    Document type Journal Article
    ZDB-ID 208853-8
    ISSN 1079-7114 ; 0031-9007
    ISSN (online) 1079-7114
    ISSN 0031-9007
    DOI 10.1103/PhysRevLett.129.017601
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Book ; Online: Switchable Electric Dipole from Polaron Localization in Dielectric Crystals

    Morita, Kazuki / Kumagai, Yu / Oba, Fumiyasu / Walsh, Aron

    2022  

    Abstract: Ferroelectricity in crystals is associated with the displacement of ions or rotations of polar units. Here we consider the dipole created by donor doping ($D^+$) and the corresponding bound polaron ($e^-$).A dipole of 6.15 Debye is predicted, from Berry ... ...

    Abstract Ferroelectricity in crystals is associated with the displacement of ions or rotations of polar units. Here we consider the dipole created by donor doping ($D^+$) and the corresponding bound polaron ($e^-$).A dipole of 6.15 Debye is predicted, from Berry phase analysis, in the Ruddlesden-Popper phase of ${\rm Sr_3Ti_2O_7}$. A characteristic double-well potential is formed, which persists for high doping densities. The effective Hubbard $U$ interaction can vary the defect state from metallic, a two-dimensional polaron, through to a zero-dimensional polaron. The ferroelectric-like behavior reported here is localized and distinct from conventional spontaneous lattice polarization.
    Keywords Condensed Matter - Materials Science
    Publishing date 2022-05-23
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Article: Hole-Doping to a Cu(I)-Based Semiconductor with an Isovalent Cation: Utilizing a Complex Defect as a Shallow Acceptor

    Matsuzaki, Kosuke / Tsunoda, Naoki / Kumagai, Yu / Tang, Yalun / Nomura, Kenji / Oba, Fumiyasu / Hosono, Hideo

    Journal of the American Chemical Society. 2022 Sept. 01, v. 144, no. 36

    2022  

    Abstract: p-Type doping in Cu(I)-based semiconductors is pivotal for solar cell photoabsorbers and hole transport materials to improve the device performance. Impurity doping is a fundamental technology to overcome the intrinsic limits of hole concentration ... ...

    Abstract p-Type doping in Cu(I)-based semiconductors is pivotal for solar cell photoabsorbers and hole transport materials to improve the device performance. Impurity doping is a fundamental technology to overcome the intrinsic limits of hole concentration controlled by native defects. Here, we report that alkali metal impurities are prominent p-type dopants for the Cu(I)-based cation-deficient hole conductors. When the size mismatch with Cu⁺ in the host lattice is increased, these isovalent impurities are preferentially located at interstitial positions to interact with the constituent Cu cations, forming stable impurity–defect complexes. We demonstrate that the Cs impurity in γ-CuI semiconductors enhances hole concentration controllability for single crystals and thin films in the range of 10¹³–10¹⁹ cm–³. First-principles calculations indicate that the Cs impurity forms impurity–defect complexes that act as shallow acceptors leading to the increased p-type conductivity. This isovalent doping provides an approach for controlled doping into cation-deficient semiconductors through an interaction of impurities with native defects.
    Keywords cations ; semiconductors ; solar cells
    Language English
    Dates of publication 2022-0901
    Size p. 16572-16578.
    Publishing place American Chemical Society
    Document type Article
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.2c06283
    Database NAL-Catalogue (AGRICOLA)

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  5. Article ; Online: Hole-Doping to a Cu(I)-Based Semiconductor with an Isovalent Cation: Utilizing a Complex Defect as a Shallow Acceptor.

    Matsuzaki, Kosuke / Tsunoda, Naoki / Kumagai, Yu / Tang, Yalun / Nomura, Kenji / Oba, Fumiyasu / Hosono, Hideo

    Journal of the American Chemical Society

    2022  Volume 144, Issue 36, Page(s) 16572–16578

    Abstract: p-Type doping in Cu(I)-based semiconductors is pivotal for solar cell photoabsorbers and hole transport materials to improve the device performance. Impurity doping is a fundamental technology to overcome the intrinsic limits of hole concentration ... ...

    Abstract p-Type doping in Cu(I)-based semiconductors is pivotal for solar cell photoabsorbers and hole transport materials to improve the device performance. Impurity doping is a fundamental technology to overcome the intrinsic limits of hole concentration controlled by native defects. Here, we report that alkali metal impurities are prominent p-type dopants for the Cu(I)-based cation-deficient hole conductors. When the size mismatch with Cu
    Language English
    Publishing date 2022-09-01
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.2c06283
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Bonn / Germany

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  6. Article ; Online: Data-Mining Element Charges in Inorganic Materials.

    Ding, Yu / Kumagai, Yu / Oba, Fumiyasu / Burton, Lee A

    The journal of physical chemistry letters

    2020  Volume 11, Issue 19, Page(s) 8264–8267

    Abstract: Oxidation states are well-established in chemical science teaching and research. We data-mine more than 168 000 crystallographic reports to find an optimal allocation of oxidation states to each element. In doing so, we uncover discrepancies between ... ...

    Abstract Oxidation states are well-established in chemical science teaching and research. We data-mine more than 168 000 crystallographic reports to find an optimal allocation of oxidation states to each element. In doing so, we uncover discrepancies between textbook chemistry and reported charge states observed in materials. We go on to show how the oxidation states we recommend can significantly facilitate materials discovery and the heuristic design of novel inorganic compounds.
    Language English
    Publishing date 2020-09-17
    Publishing country United States
    Document type Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.0c02072
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Tuning the optical band gap and electrical properties of NiO thin films by nitrogen doping: a joint experimental and theoretical study.

    Wang, Yong / Bruyère, Stéphanie / Kumagai, Yu / Tsunoda, Naoki / Oba, Fumiyasu / Ghanbaja, Jaafar / Sun, Hui / Dai, Bo / Pierson, Jean-François

    RSC advances

    2022  Volume 12, Issue 34, Page(s) 21940–21945

    Abstract: A joint experimental and theoretical study is presented to reveal the influence of nitrogen doping on the optical and electrical properties of NiO thin films. Nitrogen addition can significantly enhance the subgap absorption. The molecular state of ... ...

    Abstract A joint experimental and theoretical study is presented to reveal the influence of nitrogen doping on the optical and electrical properties of NiO thin films. Nitrogen addition can significantly enhance the subgap absorption. The molecular state of nitrogen (N
    Language English
    Publishing date 2022-08-10
    Publishing country England
    Document type Journal Article
    ISSN 2046-2069
    ISSN (online) 2046-2069
    DOI 10.1039/d2ra01887j
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article: Tuning the optical band gap and electrical properties of NiO thin films by nitrogen doping: a joint experimental and theoretical study

    Wang, Yong / Bruyère, Stéphanie / Kumagai, Yu / Tsunoda, Naoki / Oba, Fumiyasu / Ghanbaja, Jaafar / Sun, Hui / Dai, Bo / Pierson, Jean-François

    RSC advances. 2022 Aug. 10, v. 12, no. 34

    2022  

    Abstract: A joint experimental and theoretical study is presented to reveal the influence of nitrogen doping on the optical and electrical properties of NiO thin films. Nitrogen addition can significantly enhance the subgap absorption. The molecular state of ... ...

    Abstract A joint experimental and theoretical study is presented to reveal the influence of nitrogen doping on the optical and electrical properties of NiO thin films. Nitrogen addition can significantly enhance the subgap absorption. The molecular state of nitrogen (N₂) has been identified in these doped thin films by electron energy loss spectroscopy.
    Keywords absorption ; energy ; nickel oxide ; nitrogen ; spectroscopy
    Language English
    Dates of publication 2022-0810
    Size p. 21940-21945.
    Publishing place The Royal Society of Chemistry
    Document type Article
    ISSN 2046-2069
    DOI 10.1039/d2ra01887j
    Database NAL-Catalogue (AGRICOLA)

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  9. Book ; Online: Finite-size corrections for defect-involving vertical transitions in supercell calculations

    Gake, Tomoya / Kumagai, Yu / Oba, Fumiyasu

    2019  

    Abstract: A correction method for vertical transition levels (VTLs) involving defect states calculated with a supercell technique is formulated and its effectiveness is systematically verified with 10 defects in prototypical materials: MgO, GaN, cubic-BN, and 3C- ... ...

    Abstract A correction method for vertical transition levels (VTLs) involving defect states calculated with a supercell technique is formulated and its effectiveness is systematically verified with 10 defects in prototypical materials: MgO, GaN, cubic-BN, and 3C-SiC. Within point-charge approximations, the corrected VTLs for cation vacancies are found to well reproduce their dilute limits, while they do not work as satisfactorily for anion vacancies. In contrast, when the finite defect size contribution is incorporated, the mean absolute errors are reduced and become less than 0.1 eV with moderate size supercells in all cases. Our correction scheme is a powerful technique because it is adaptive for evaluating various quantities at fixed geometry, as represented by those relevant to the generalized Koopmans' theorem.
    Keywords Condensed Matter - Materials Science
    Publishing date 2019-07-04
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

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  10. Book ; Online: Data-Mining Element Charges in Inorganic Materials

    Ding, Yu / Kumagai, Yu / Oba, Fumiyasu / Burton, Lee A.

    2020  

    Abstract: Oxidation states are well-established in chemical science teaching and research. We data-mine more than 168,000 crystallographic reports to find an optimal allocation of oxidation states to each element. In doing so we uncover discrepancies between text- ... ...

    Abstract Oxidation states are well-established in chemical science teaching and research. We data-mine more than 168,000 crystallographic reports to find an optimal allocation of oxidation states to each element. In doing so we uncover discrepancies between text-book chemistry and reported charge states observed in materials. We go on to show how the oxidation states we recommend can significantly facilitate materials discovery and heuristic design of novel inorganic compounds.
    Keywords Condensed Matter - Materials Science
    Publishing date 2020-07-04
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

    More links

    Kategorien

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

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