Silicene and Germanene: A First Principle Study of Electronic Structure and Effect of Hydrogenation-Passivation

被引：101

作者：

Trivedi, Shyam ^{[1
,2
]}

Srivastava, Anurag ^{[1
]}

Kurchania, Rajnish ^{[2
]}

机构：

[1] Computat Nanosci & Technol Lab ABV IIITM, Adv Mat Res Grp, Gwalior 474010, India

[2] MANIT, Dept Phys, Bhopal 462051, India

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2014年 / 11卷 / 03期

关键词：

Silicene; Germanene; Hydrogenation; First Principle; Electronic Structure; Binding Energy;

D O I：

10.1166/jctn.2014.3428

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Using first principle calculations we have explored the structural and electronic properties of silicene (silicon analogue of graphene) and germanene (germanium analogue of graphene). The structural optimization reveals that buckled silicene and germanene are more stable than their planar counterparts by about 0.1 and 0.35 eV respectively. In comparison to planar graphene (buckling parameter Delta = 0 angstrom) the germanium sheet is buckled by 0.737 angstrom and silicene by 0.537 angstrom but both have similar electronic structure with zero band gap at K point as that of graphene. Further we investigated the effects of complete hydrogenation on these materials by considering different geometrical configurations (chair, boat, table and stirrup) and found that chair-like structure has the highest binding energy per atom in comparison to other structures. Hydrogenated silicene (silicane) shows an indirect band gap of 2.23 eV while hydrogenated germanene (germanane) possess a direct band gap of 1.8 eV.

引用

页码：781 / 788

页数：8

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