| アイテムタイプ |
紀要論文 / Departmental Bulletin Paper(1) |
| 公開日 |
2017-06-13 |
| タイトル |
|
|
タイトル |
Electronic structure of titania nanosheets with vacancies based on first-principles calculations |
|
言語 |
en |
| 言語 |
|
|
言語 |
eng |
| 資源タイプ |
|
|
資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
|
資源タイプ |
departmental bulletin paper |
| 著者 |
Uchida, Yuichi
Hara, Masahiro
船津, 麻美
下條, 冬樹
|
| 内容記述 |
|
|
内容記述タイプ |
Other |
|
内容記述 |
Titania nanosheets (TNSs) are expected to lead to higher photocatalytic performance than bulk TiO2 because its high reactivity arises from the two-dimensional structure. Since physical properties of two-dimensional materials are susceptible to vacancies, it is essential to examine effects of vacancies on the electronic states of TNSs. In this study, we have investigated the electronic structures of TNSs with various types of vacancies based on first-principles calculations. It is confirmed that single-bonded oxygen atoms around a Ti vacancy greatly contribute to a bandgap narrowing and have high reactivity. In addition, it is suggested that the accurate discussion about the TNS with large-area vacancies requires the first-principles simulations using a larger system because Ti atoms around the large-area vacancies make bonds with adjacent Ti atom over the periodic boundary condition. |
| 書誌情報 |
en : Physics Reports of Kumamoto University
巻 14,
号 2,
p. 75-80,
発行年 2017
|
| ISSN |
|
|
収録物識別子 |
0303-4070 |
| NCID |
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|
収録物識別子タイプ |
NCID |
|
収録物識別子 |
AA00774081 |
| 著者版フラグ |
|
|
出版タイプ |
VoR |
|
出版タイプResource |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
| 日本十進分類法 |
|
|
主題Scheme |
NDC |
|
主題 |
459.9 |
| 出版者 |
|
|
出版者 |
熊本大学 |
|
言語 |
ja |
PR0014_075-080.pdf (817.6 kB)
