Hydrogen Compounds of Group-IV Nanosheets

TL;DR

This study uses ab initio calculations to explore the structural and electronic effects of hydrogenation on silicene and germanene, revealing their semiconducting properties upon hydrogenation.

Contribution

It provides detailed insights into the bond characteristics and electronic band structures of hydrogenated silicene and germanene, highlighting their potential as semiconductors.

Findings

Hydrogenation induces semiconducting behavior in silicene and germanene.

Bond lengths and energies follow atomic size trends.

Buckled configurations are the most stable forms.

Abstract

The structural and electronic properties of the hydrides of silicene and germanene have been studied using ab initio calculations. The trend for the M-H (M=C, Si, Ge) bond lengths, and corresponding bond energies, is consistent with the atomic size trend, and comparable to those of MH_4 hydrides. Band structures were also obtained for the buckled configuration, which is the stable form for both silicene and germanene. Upon hydrogenation, both silicane (indirect gap) and germanane (direct gap) are semiconducting.