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Article

Study of the Structure, Electronic and Optical Properties of BiOI/Rutile-TiO2 Heterojunction by the First-Principle Calculation

by 1, 2, 1, 1,* and 1,*
1
School of Microelectronics, Xi’an Jiaotong University, Xi’an 710049, China
2
School of Mechanical Engineering, Xi’an Shiyou University, Xi’an 710065, China
*
Authors to whom correspondence should be addressed.
Materials 2020, 13(2), 323; https://doi.org/10.3390/ma13020323
Received: 18 December 2019 / Revised: 2 January 2020 / Accepted: 6 January 2020 / Published: 10 January 2020
(This article belongs to the Special Issue Advanced Materials on Electrical and Mechanical Application)
Using the first-principle calculation that is based on the density functional theory (DFT), our group gains some insights of the structural, electronic and optical properties of two brand new types of BiOI/TiO2 heterojunctions: 1I-terminated BiOI {001} surface/TiO2 (1I-BiOI/TiO2) and BiO-terminated BiOI {001} surface/TiO2 (BiO-BiOI/TiO2). The calculation illustrates that BiOI/TiO2 heterojunction has excellent mechanical stability, and it shows that there is a great possibility for the BiOI/TiO2 heterojunction to be used in visible-light range, hence the photocatalytic ability can be enhanced dramatically. Especially, from the calculation, we discovered that there are two specific properties: the band-gap of 1I-BiOI/TiO2 heterojunction reduces to 0.28 eV, and the BiO-BiOI/TiO2 semiconductor material changes to n-type. The calculated band offset (BOs) for 1I-BiOI/TiO2 heterojunction indicates that the interfacial structure contributes a lot to a suitable band alignment which can disperse the photo-generated carriers into the opposite sides of the interface, so this could effectively weaken the electron-hole recombination. Meanwhile, the built-in potential around the interface accelerates the movement of the photo-generated electron-hole pairs. We believe this is the reason that the BiOI/TiO2 material shows perfect photocatalytic performance. This paper can provide theoretical support for the related research, especially the further research of the BiOI-based material. View Full-Text
Keywords: heterojunction; electronic structure; band offset; photoresponse; first-principles heterojunction; electronic structure; band offset; photoresponse; first-principles
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MDPI and ACS Style

Qu, Z.; Su, Y.; Sun, L.; Liang, F.; Zhang, G. Study of the Structure, Electronic and Optical Properties of BiOI/Rutile-TiO2 Heterojunction by the First-Principle Calculation. Materials 2020, 13, 323. https://doi.org/10.3390/ma13020323

AMA Style

Qu Z, Su Y, Sun L, Liang F, Zhang G. Study of the Structure, Electronic and Optical Properties of BiOI/Rutile-TiO2 Heterojunction by the First-Principle Calculation. Materials. 2020; 13(2):323. https://doi.org/10.3390/ma13020323

Chicago/Turabian Style

Qu, Zhan, Yali Su, Li Sun, Feng Liang, and Guohe Zhang. 2020. "Study of the Structure, Electronic and Optical Properties of BiOI/Rutile-TiO2 Heterojunction by the First-Principle Calculation" Materials 13, no. 2: 323. https://doi.org/10.3390/ma13020323

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