Enhancing GaSe Catalysis for Hydrogen Evolution Reaction via Ni Doping and External Electric Field

Research output: Conference Papers (RGC: 31A, 31B, 32, 33)33_Other conference paper

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Detail(s)

Original languageEnglish
Publication statusPresented - 2 Jul 2019

Conference

Title5th International Conference on Advanced Materials Modelling, ICAMM 2019
PlaceFrance
CityRennes
Period1 - 3 July 2019

Abstract

Two-dimensional (2D) Gallium selenide has ignited intensive attention for their potential application of water splitting due to its semiconducting nature [Schaibley et al., 2016]. Unfortunately, pure GaSe has an indirect and wide band gap [Jung et al., 2016]. For more practical applications, it is highly desired to translate the GaSe into direct and narrow band-gap semiconductors by controlling external parameters. This study provides a systematical investigation of the fundamental electronic properties and possibility of indirect to direct band-gap transition of GaSe through Ni doping and external electric field based on density functional theory (DFT) using the HSE06 functional. Our results reveal that although there is no translation between indirect to direct band gap upon Ni doping, the band gap size has been reduce to the optimum value for water splitting reaction. However, by applying an external electric field, we observed that the ability to fine tune the position of valence band of Se states and translate to direct band gap, which can give an optimal H adsorption strength on GaSe for HER. The present study would open a new method to control and design of GaSe-based catalysts for future industrial applications.

Research Area(s)

  • GaSe, band engineering, electric field, doping, hydrogen evolution reaction

Citation Format(s)

Enhancing GaSe Catalysis for Hydrogen Evolution Reaction via Ni Doping and External Electric Field. / Demissie, Ephrem Gizachew; Tang, Wai Kit; Siu, Chi-Kit.

2019. 5th International Conference on Advanced Materials Modelling, ICAMM 2019, Rennes, France.

Research output: Conference Papers (RGC: 31A, 31B, 32, 33)33_Other conference paper