Universität zu Köln

Je, Minyeong, Sim, Eun Seob, Woo, Jungwook, Choi, Heechae ORCID: 0000-0002-9390-6607 and Chung, Yong-Chae (2020). Manipulatable Interface Electric Field and Charge Transfer in a 2D/2D Heterojunction Photocatalyst via Oxygen Intercalation. Catalysts, 10 (5). BASEL: MDPI. ISSN 2073-4344

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Abstract

Charge separation is the most important factor in determining the photocatalytic activity of a 2D/2D heterostructure. Despite the exclusive advantages of 2D/2D heterostructure semiconductor systems such as large surface/volume ratios, their use in photocatalysis is limited due to the low efficiency of charge separation and high recombination rates. As a remedy for the weak interlayer binding and low carrier transport efficiency in 2D/2D heterojunctioned semiconductors, we suggested an impurity intercalation method for the 2D/2D interface. PtS2/C3N4, as a prototype heterojunction material, was employed to investigate the effect of anion intercalation on the charge separation efficiency in a 2D/2D system using density functional theory. With oxygen intercalation at the PtS2/C(3)N(4)interface, a reversed and stronger localized dipole moment and a built-in electric field were induced in the vertical direction of the PtS2/C(3)N(4)interface. This theoretical work suggests that the anion intercalation method can be a way to control built-in electric fields and charge separation in designs of 2D/2D heterostructures that have high photocatalytic activity.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Je, Minyeong UNSPECIFIED UNSPECIFIED UNSPECIFIED Sim, Eun Seob UNSPECIFIED UNSPECIFIED UNSPECIFIED Woo, Jungwook UNSPECIFIED UNSPECIFIED UNSPECIFIED Choi, Heechae UNSPECIFIED orcid.org/0000-0002-9390-6607 UNSPECIFIED Chung, Yong-Chae UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-334729
DOI:	10.3390/catal10050469
Journal or Publication Title:	Catalysts
Volume:	10
Number:	5
Date:	2020
Publisher:	MDPI
Place of Publication:	BASEL
ISSN:	2073-4344
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; HYDROGEN-PRODUCTION; CARBON NITRIDE; FACILE APPROACH; BAND ALIGNMENT; CO2 REDUCTION; DOPED G-C3N4; WATER; HYBRID Multiple languages Chemistry, Physical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/33472