Using DFTB to Model Photocatalytic Anatase–Rutile TiO2 Nanocrystalline Interfaces and Their Band Alignment | Zendy

Verena Kristin Gupta | Zendy; Bálint Aradi | Zendy; Kyoung E. Kweon | Zendy; Nathan Keilbart | Zendy; Nir Goldman | Zendy; Thomas Frauenheim | Zendy; Jolla Kullgren | Zendy

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Using DFTB to Model Photocatalytic Anatase–Rutile TiO₂ Nanocrystalline Interfaces and Their Band Alignment

Author(s) -

Verena Kristin Gupta,

Bálint Aradi,

Kyoung E. Kweon,

Nathan Keilbart,

Nir Goldman,

Thomas Frauenheim,

Jolla Kullgren

Publication year - 2021

Publication title -

journal of chemical theory and computation

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.001

H-Index - 185

eISSN - 1549-9626

pISSN - 1549-9618

DOI - 10.1021/acs.jctc.1c00399

Subject(s) - nanocrystal , nanocrystalline material , anatase , materials science , rutile , photocatalysis , nanotechnology , quantum dot , interface (matter) , chemical physics , optoelectronics , chemical engineering , chemistry , biochemistry , engineering , catalysis , capillary number , capillary action , composite material

Band alignment effects of anatase and rutile nanocrystals in TiO 2 powders lead to electron–hole separation, increasing the photocatalytic efficiency of these powders. While size effects and types of possible alignments have been extensively studied, the effect of interface geometries of bonded nanocrystal structures on the alignment is poorly understood. To allow conclusive studies of a vast variety of bonded systems in different orientations, we have developed a new density functional tight-binding parameter set to properly describe quantum confinement in nanocrystals. By applying this set, we found a quantitative influence of the interface structure on the band alignment.

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