Theoretical Studies on the Structures, Electronic and Magnetic Properties of Fully and Partically Fluorizated Germanene Nanoribbons†

doi:10.7503/cjcu20170671

Abstract

Abstract:

By means of the first principles computations, the geometries, stabilities, electronic and magnetic properties of fully and partially fluorizated Ge nanoribbons(GeNRs) with the zigzag or armchair edges were investigated. The computed results reveal that the chair-like configuration is the most energetically favorable one for fully fluorizated GeNRs(fF-GeNRs), regardless of the edge chirality. The full fluorization can widen the band gap of GeNR, and these fF-GeNRs systems can exhibit the uniform nonmagnetic semiconducting behavior, where the band gap decreases with the increase of ribbon width. The partially fluorizated zigzag GeNRs(pF-zGeNRs) are the antiferromagnetic semiconductors, while the partially fluorizated armchair GeNRs(pF-aGeNRs) are the nonmagnetic semiconductors. The band gap of pF-GeNR systems can increase with the increase of fluorization ratio, but the variation of band gap can exhibit three-family-behavior for pF-aGeNRs. Moreover, all the pF-GeNRs systems can exhibit the almost same electronic and magnetic properties as the remaining pristine GeNRs without fluorination, which can provide an effective approach to experimentally produce “narrow” GeNRs in a large scale. Clearly, fluorization is an effective strategy to modulate the electronic and magnetic properties of GeNRs, and particularly these fluorizated GeNRs systems can possess the high structural stabilities. These intriguing insights can be advantageous for promoting the practical applications of excellent Ge-based nanomaterials in the multifunctional nanodevice etc.

Key words: First-principles computation, Ge nanoribbon, Fluorization, Band structure, Electronic and magnetic property

CLC Number:

O641

TrendMD:

LIU Jingwei,YU Guangtao,SHEN Xiaopeng,HUANG Xuri,CHEN Wei. Theoretical Studies on the Structures, Electronic and Magnetic Properties of Fully and Partically Fluorizated Germanene Nanoribbons^†[J]. Chem. J. Chinese Universities, 2018, 39(5): 977.

Figures/Tables 5

Fig.1 Top(up) and side(down) views of the fully relaxed structures of fF-10-zGeNR(A1—C1) and fF-13-aGeNR(A2—C2) with chair(A1, A2), boat(B1, B2) and stirrup(C1, C2) configurations, respectively

Fig.2 Geometries(up), band structures(left) and DOSs(bottom-right) of pristine 10-zGeNR(A), fF-10-zGeNR(B), pristine 13-aGeNR(C) and fF-13-aGeNR(D) Note: Black TDOS; Red all the Ge atoms; Purple the edge Ge atoms. Γ and Z are high symmetry points of Brillouin zone, which correspond to (0.0, 0.0, 0.0) and (0.0, 0.0, 0.5), respectively

Fig.3 Variation of band gaps of fF-Nz-zGeNRs(A) and fF-Na-aGeNRs(B) as a function of the ribbon width(N) Note: (A) Nz: a. 6, b. 8, c. 10, d. 14, e. 20; (B) Na: a. 9, b. 11, c. 13, d. 15, e. 17, f. 21.

Fig.4 Spatial spin distribution(up), band structure(bottom-left) and corresponding DOS(bottom-right) for partially fluorizated zGeNRs with different fluorization ratios Note:(A) pF-zGeNR(2∶8); (B) pF-zGeNR(4∶6); (C) pF-zGeNR(6∶4); (D) pF-zGeNR(8∶2); (E) pF-aGeNR(2∶11); (F) pF-aGeNR(4∶9); (G) pF-aGeNR(6∶7); (H) pF-aGeNR(8∶5); (I) pF-aGeNR(10∶3); (J) pF-aGeNR(12∶1). Black TDOS; Purplethe edge sp2-hybridized Ge atoms at the unfluorated area; Red sp2-hybridized Ge atoms at the unfluorated area; Green sp2-hybridIzed Ge atoms at the interface.

Fig.5 Variation of the band gaps of pF-10-zGeNR(LF∶L0) and the related pure L0-zGeNRs as a function of LF∶L0(LF+L0=10) and L0, respectively(A) and pF-13-aGeNR(LF∶L0) and the related pure L0-aGeNRs as a function of LF∶L0(LF+L0=13) and L0, respectively(B)

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