Hydrogen compounds of group-IV nanosheets

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, and Ge) bond lengths, and corresponding bond energies, is consistent with the atomic size trend, and comparable to those of MH4 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.