HYDROGEN DEFECTS ON THE SURFACE OF LEAD-FREE FERROELECTRIC Na\(_{0.5}\)Bi\(_{0.5}\)TiO\(_3\) MATERIALS
Hydrogen atomic chemisorption and adsorption at all possible vacancy sites on the surface of perovskite Na0.5Bi0.5TiO3 (110) were explored using calculations from density functional theory. Our calculations reveal that a pristine Na0.5Bi0.5TiO3 (110) surface can exhibit direct and indirect transitio...
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| Format: | Article |
| Language: | English |
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Dalat University
2024-08-01
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| Series: | Tạp chí Khoa học Đại học Đà Lạt |
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| Online Access: | https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1223 |
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| _version_ | 1823857065950445568 |
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| author | Tien Lam Vu Hoang Thoan Nguyen Huu Lam Nguyen Ngoc Trung Nguyen Quoc Van Duong Duc Dung Dang |
| author_facet | Tien Lam Vu Hoang Thoan Nguyen Huu Lam Nguyen Ngoc Trung Nguyen Quoc Van Duong Duc Dung Dang |
| author_sort | Tien Lam Vu |
| collection | DOAJ |
| description | Hydrogen atomic chemisorption and adsorption at all possible vacancy sites on the surface of perovskite Na0.5Bi0.5TiO3 (110) were explored using calculations from density functional theory. Our calculations reveal that a pristine Na0.5Bi0.5TiO3 (110) surface can exhibit direct and indirect transitions characterized by optical bandgaps of 2.68 eV and 2.75 eV, respectively. The density of states of the Na0.5Bi0.5TiO3 (110) surface indicates predominant electron transitions from O-2p valence bands to Ti-3d and Bi-6p conduction bands in the low-energy range. Hydrogen substitution at vacancies can induce magnetism, whereas hydrogen adsorption enhances both the magnetism and conductivity of the surface system. In particular, the charge density reveals electron transfer between cations and hydrogen atoms, providing insight into the variations in hydrogen bonding properties in these surface systems. These observations expand our understanding of hydrogen chemisorption and adsorption on defect sites, providing a novel avenue for investigating and potentially developing environmentally friendly multiferroic materials for advanced electronic devices.
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| format | Article |
| id | doaj-art-73c92248630f48fb83bd32da5273180f |
| institution | Kabale University |
| issn | 0866-787X |
| language | English |
| publishDate | 2024-08-01 |
| publisher | Dalat University |
| record_format | Article |
| series | Tạp chí Khoa học Đại học Đà Lạt |
| spelling | doaj-art-73c92248630f48fb83bd32da5273180f2025-02-12T01:00:49ZengDalat UniversityTạp chí Khoa học Đại học Đà Lạt0866-787X2024-08-01143S10.37569/DalatUniversity.14.3S.1223(2024)HYDROGEN DEFECTS ON THE SURFACE OF LEAD-FREE FERROELECTRIC Na\(_{0.5}\)Bi\(_{0.5}\)TiO\(_3\) MATERIALSTien Lam Vu0https://orcid.org/0000-0002-3211-5916Hoang Thoan Nguyen1https://orcid.org/0000-0002-5613-8514Huu Lam Nguyen2https://orcid.org/0009-0002-7101-6627Ngoc Trung Nguyen3https://orcid.org/0009-0002-3416-9384Quoc Van Duong4https://orcid.org/0000-0003-2928-0037Duc Dung Dang5https://orcid.org/0000-0002-1979-6796Hanoi University of Science and TechnologyHanoi University of Science and TechnologyHanoi University of Science and TechnologyHanoi University of Science and TechnologyHanoi National University of EducationHa Noi University of Science and TechnologyHydrogen atomic chemisorption and adsorption at all possible vacancy sites on the surface of perovskite Na0.5Bi0.5TiO3 (110) were explored using calculations from density functional theory. Our calculations reveal that a pristine Na0.5Bi0.5TiO3 (110) surface can exhibit direct and indirect transitions characterized by optical bandgaps of 2.68 eV and 2.75 eV, respectively. The density of states of the Na0.5Bi0.5TiO3 (110) surface indicates predominant electron transitions from O-2p valence bands to Ti-3d and Bi-6p conduction bands in the low-energy range. Hydrogen substitution at vacancies can induce magnetism, whereas hydrogen adsorption enhances both the magnetism and conductivity of the surface system. In particular, the charge density reveals electron transfer between cations and hydrogen atoms, providing insight into the variations in hydrogen bonding properties in these surface systems. These observations expand our understanding of hydrogen chemisorption and adsorption on defect sites, providing a novel avenue for investigating and potentially developing environmentally friendly multiferroic materials for advanced electronic devices. https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1223FerromagnetismHydrogenNa0.5Bi0.5TiO3. |
| spellingShingle | Tien Lam Vu Hoang Thoan Nguyen Huu Lam Nguyen Ngoc Trung Nguyen Quoc Van Duong Duc Dung Dang HYDROGEN DEFECTS ON THE SURFACE OF LEAD-FREE FERROELECTRIC Na\(_{0.5}\)Bi\(_{0.5}\)TiO\(_3\) MATERIALS Tạp chí Khoa học Đại học Đà Lạt Ferromagnetism Hydrogen Na0.5Bi0.5TiO3. |
| title | HYDROGEN DEFECTS ON THE SURFACE OF LEAD-FREE FERROELECTRIC Na\(_{0.5}\)Bi\(_{0.5}\)TiO\(_3\) MATERIALS |
| title_full | HYDROGEN DEFECTS ON THE SURFACE OF LEAD-FREE FERROELECTRIC Na\(_{0.5}\)Bi\(_{0.5}\)TiO\(_3\) MATERIALS |
| title_fullStr | HYDROGEN DEFECTS ON THE SURFACE OF LEAD-FREE FERROELECTRIC Na\(_{0.5}\)Bi\(_{0.5}\)TiO\(_3\) MATERIALS |
| title_full_unstemmed | HYDROGEN DEFECTS ON THE SURFACE OF LEAD-FREE FERROELECTRIC Na\(_{0.5}\)Bi\(_{0.5}\)TiO\(_3\) MATERIALS |
| title_short | HYDROGEN DEFECTS ON THE SURFACE OF LEAD-FREE FERROELECTRIC Na\(_{0.5}\)Bi\(_{0.5}\)TiO\(_3\) MATERIALS |
| title_sort | hydrogen defects on the surface of lead free ferroelectric na 0 5 bi 0 5 tio 3 materials |
| topic | Ferromagnetism Hydrogen Na0.5Bi0.5TiO3. |
| url | https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1223 |
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