@article{oai:kumadai.repo.nii.ac.jp:00029942,
 author = {Uchida, Yuichi and Hara, Masahiro and Funatsu, Asami and 船津, 麻美 and Shimojo, Fuyuki and 下條, 冬樹},
 issue = {2},
 journal = {Physics Reports of Kumamoto University},
 month = {},
 note = {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.},
 pages = {75--80},
 title = {Electronic structure of titania nanosheets with vacancies based on first-principles calculations},
 volume = {14},
 year = {2017},
 yomi = {フナツ, アサミ and シモジョウ, フユキ}
}