Abstract
One-side semihydrogenated monolayers of carbon, silicon, germanium, and their binary compounds with different configurations of hydrogen atoms are investigated by density functional theory. Among three considered configurations, zigzag, other than the most studied chair configuration, is energetically the most favorable structure of one-side semihydrogenation. Upon semihydrogenation, the semimetallic silicene, germanene, and SiGe become semiconductors, while the band gap in semiconducting SiC and GeC is reduced. Semihydrogenated silicene, germanene, SiGe, and GeC with chair configuration are found to be ferromagnetic semiconductors. For semihydrogenated SiC, it is ferromagnetic when all hydrogen atoms bond with silicon atoms, while an antiferromagnetic coupling is predicted when all hydrogen atoms bond with carbon atoms. The effect of interatomic distance between two neighboring magnetic atoms to the ferromagnetic or antiferromagnetic coupling is studied. For comparison, properties of one-side and both-side fully hydrogenated group-IV monolayers are also calculated. All fully hydrogenated group-IV monolayers are nonmagnetic semiconductors with band gaps larger than those of their semihydrogenated counterparts.Electronic supplementary materialThe online version of this article (doi:10.1186/s11671-015-1040-y) contains supplementary material, which is available to authorized users.
Highlights
Tremendous attention has been focused on two-dimensional (2D) monolayers composed of groupIV elements, such as carbon, silicon, and germanium
According to previous reports [49, 50, 53,54,55,56, 58,59,60,61], the enlargement of lattice constant by semihydrogenation or full hydrogenation is common in group-IV monolayer systems
[49, 50, 56], which is common in literatures due to the different computational parameters, especially the exchangecorrelation functional and pseudopotential dataset
Summary
Tremendous attention has been focused on two-dimensional (2D) monolayers composed of groupIV elements, such as carbon, silicon, and germanium. Theoretical and experimental studies show that silicon [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16] and germanium [4, 17,18,19,20,21] can form graphenelike structures, namely silicene and germanene. Different from graphene that prefers a perfectly planar structure, silicene and germanene are stabilized by a low-buckled structure. They both, With good feasibility, reversibility, and controllability [46, 47], hydrogenation is a promising method to further
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