HYDROGEN DEFECTS ON THE SURFACE OF LEAD-FREE FERROELECTRIC Na\(_{0.5}\)Bi\(_{0.5}\)TiO\(_3\) MATERIALS

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...

Mô tả đầy đủ

Đã lưu trong:
Chi tiết về thư mục
Những tác giả chính: Vu, Tien Lam, Nguyen, Hoang Thoan, Nguyen, Huu Lam, Nguyen, Ngoc Trung, Duong, Quoc Van, Dang, Duc Dung
Định dạng: Bài viết
Ngôn ngữ:English
Được phát hành: Trường Đại học Đà Lạt 2024
Những chủ đề:
Ferromagnetism
Hydrogen
Na05Bi05TiO3
Truy cập trực tuyến:https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/256917
https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1223
Các nhãn: Thêm thẻ
Không có thẻ, Là người đầu tiên thẻ bản ghi này!
Thư viện lưu trữ: Thư viện Trường Đại học Đà Lạt
id oai:scholar.dlu.edu.vn:DLU123456789-256917
record_format dspace
spelling oai:scholar.dlu.edu.vn:DLU123456789-2569172024-12-29T01:13:09Z HYDROGEN DEFECTS ON THE SURFACE OF LEAD-FREE FERROELECTRIC Na\(_{0.5}\)Bi\(_{0.5}\)TiO\(_3\) MATERIALS Vu, Tien Lam Nguyen, Hoang Thoan Nguyen, Huu Lam Nguyen, Ngoc Trung Duong, Quoc Van Dang, Duc Dung Ferromagnetism Hydrogen Na05Bi05TiO3 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. 2024-12-29T00:39:24Z 2024-12-29T00:39:24Z 2024 Article 0866-787X https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/256917 https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1223 10.37569/DalatUniversity.14.3S.1223(2024) en Dalat University Journal of Science, Volume 14, Issue 3S; p.30-50 application/pdf Trường Đại học Đà Lạt
institution Thư viện Trường Đại học Đà Lạt
collection Thư viện số
language English
topic Ferromagnetism
Hydrogen
Na05Bi05TiO3
spellingShingle Ferromagnetism
Hydrogen
Na05Bi05TiO3
Vu, Tien Lam
Nguyen, Hoang Thoan
Nguyen, Huu Lam
Nguyen, Ngoc Trung
Duong, Quoc Van
Dang, Duc Dung
HYDROGEN DEFECTS ON THE SURFACE OF LEAD-FREE FERROELECTRIC Na\(_{0.5}\)Bi\(_{0.5}\)TiO\(_3\) MATERIALS
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.
format Article
author Vu, Tien Lam
Nguyen, Hoang Thoan
Nguyen, Huu Lam
Nguyen, Ngoc Trung
Duong, Quoc Van
Dang, Duc Dung
author_facet Vu, Tien Lam
Nguyen, Hoang Thoan
Nguyen, Huu Lam
Nguyen, Ngoc Trung
Duong, Quoc Van
Dang, Duc Dung
author_sort Vu, Tien Lam
title 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_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_sort hydrogen defects on the surface of lead-free ferroelectric na\(_{0.5}\)bi\(_{0.5}\)tio\(_3\) materials
publisher Trường Đại học Đà Lạt
publishDate 2024
url https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/256917
https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1223
_version_ 1819815483479687168

Những quyển sách tương tự