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Liu, Jingwei; Yu, Guangtao; Shen, Xiaopeng; Zhang, Hui; Li, Hui; Huang, Xuri; Chen, Wei, E-mail: yugt@jlu.edu.cn, E-mail: w_chen@jlu.edu.cn2017
AbstractAbstract
[en] Highlights: • The chair-like configuration is the most favorable one for all the fH-GeNRs. • Full hydrogenation can effectively widen the band gap of GeNRs. • Partial hydrogenation can provide an effective method to realize the “narrow” GeNRs. • All the hydrogenated GeNRs can exhibit the high structure stability. Based on the first-principles DFT computations, we systematically investigated the geometries, stabilities, electronic and magnetic properties of fully and partially hydrogenated Ge nanoribbons (fH-GeNRs and pH-GeNRs) with the zigzag and armchair edges. It is revealed that the chair-like configuration is the lowest-lying one for zigzag/armchair-edged fH-GeNRs. Regardless of the edge chirality, the full hydrogenation can effectively widen the band gap of GeNR, and endow fH-GeNRs with the nonmagnetic (NM) semiconducting behaviors, where the band gap decreases with the increase of ribbon width. Comparatively, independent of hydrogenation ratio, all the pH-GeNRs with zigzag edge are the antiferromagnetic semiconductors while all the pH-GeNRs with armchair edge are NM semiconductors. When increasing the hydrogenation ratio, the band gap of pH-GeNRs can increase, but the variation of band gap can exhibit the intriguing three family behavior for the armchair-edged pH-GeNRs. Especially, all these pH-GeNRs can exhibit the almost same electronic and magnetic properties as the remaining pristine GeNRs without hydrogenation. This may offer a potential strategy to realize the “narrow” GeNRs in large scale. Finally, all these hydrogenated GeNRs can possess high structure stability, indicating a great possibility of their experimental realization. These valuable insights can be advantageous for promoting the Ge-based nanomaterials in the application of multifunctional nanodevice.
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S1386947716307421; Available from http://dx.doi.org/10.1016/j.physe.2016.11.018; Copyright (c) 2016 Elsevier B.V. All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
Journal
Physica E. Low-Dimensional Systems and Nanostructures (Print); ISSN 1386-9477;
; v. 87; p. 27-36

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