Lee, Joohwi Kang, Youngho Hwang, Cheol Seong Han, Seungwu Lee, Seung-Cheol Choi, Jung-Hae 2024-01-20T08:33:40Z 2024-01-20T08:33:40Z 2021-09-02 2014-10-21 2050-7526 https://pubs.kist.re.kr/handle/201004/126227 The effects of oxygen vacancies on the atomic and electronic structures in crystalline Zn2SnO4 were examined by ab initio calculations using a screened hybrid density functional. The formation energy and the electronic structure indicated that the neutral oxygen vacancy was stable in the n-type region with the formation of a deep level in the bandgap. The ionization energy of the oxygen vacancy was calculated to be around 2.0 eV, which can be excited by visible photon energy. The atomic movements and the Bader charge analyses around the neutral oxygen vacancy showed that Sn played a dominant role in changing the electronic properties by forming the Sn2+-V-o(0) pair, which was accompanied by a reduction of the charge state of Sn due to its multiple oxidation states. In contrast, the electronic state of Zn hardly changed, despite its more predominant atomic shifts than Sn around the oxygen vacancy. English ROYAL SOC CHEMISTRY TOTAL-ENERGY CALCULATIONS OXIDE TRANSISTORS STABILITY DEFECTS Effect of oxygen vacancy on the structural and electronic characteristics of crystalline Zn2SnO4 Article 10.1039/c4tc01366b 1 JOURNAL OF MATERIALS CHEMISTRY C, v.2, no.39, pp.8381 - 8387 JOURNAL OF MATERIALS CHEMISTRY C 2 39 8381 8387 scie scopus 000342881600023 2-s2.0-84907842129 Materials Science, Multidisciplinary Physics, Applied Materials Science Physics Article TOTAL-ENERGY CALCULATIONS OXIDE TRANSISTORS STABILITY DEFECTS oxygen vacancy crystalline Zn2SnO4 ab initio calculations