Issue 20, 2024

Effect and mechanism analysis of surface hydrogenation and fluorination on the electronic properties of th-GeC2

Abstract

A two-dimensional (2D) tetrahex-GeC2 nanosheet demonstrates excellent electronic properties such as a finite direct band gap and high carrier mobilities, as predicted from theoretical calculations. To further expand its potential applications, various strategies can be employed to tailor its electronic properties. These strategies include alloying, strain application, and edge and surface functionalization. This work specifically focuses on the impact of surface functionalization with hydrogen and fluorine adsorption on the 2D tetrahex-GeC2 nanostructures. It was discovered that the electronic properties of these nanostructures undergo significant alterations through surface functionalization by adjusting the adsorption sites and coverage of H/F species. The underlying mechanisms responsible for these property changes have been thoroughly analyzed and discussed in detail. Our calculations, based on density functional theory, reveal that the band gap of tetrahex-GeC2 widens as the surface coverage of H atoms increases. Conversely, the band gap narrows in the case of F adsorption. Additionally, the indirect–direct band gap transition can be triggered through surface functionalization. Such modifications in the electronic band structure are primarily due to the disappearance of the π bond when the C atom is converted from sp2 to sp3 hybridization through the adsorption of surface functionalized species. Furthermore, the results indicate that surface adsorption can regulate the effective mass of carriers, electron affinity, and work function in the 2D tetrahex-GeC2 nanostructure.

Graphical abstract: Effect and mechanism analysis of surface hydrogenation and fluorination on the electronic properties of th-GeC2

Article information

Article type
Paper
Submitted
13 Feb 2024
Accepted
25 Apr 2024
First published
26 Apr 2024

Phys. Chem. Chem. Phys., 2024,26, 14734-14744

Effect and mechanism analysis of surface hydrogenation and fluorination on the electronic properties of th-GeC2

G. Luo, Y. Yang, Y. Zhu, X. Peng and L. He, Phys. Chem. Chem. Phys., 2024, 26, 14734 DOI: 10.1039/D4CP00639A

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