Stability and electronic structures of double-walled armchair germanium carbide nanotubes

Song, Jiuxu; Henry, David J.

doi:10.1016/j.commatsci.2015.08.035

Cited by 11 publications

(20 citation statements)

References 39 publications

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“…Moreover, many studies show that the magnetic properties of GeC can be tuned by surface functionalization 30 , foreign atom adsorption 27 and defects generation 31 . In addition, First principles calculations were also performed to understand the electronic and magnetic properties of GeC nanotubes 32 – 36 . Besides, the good stability of GeC monolayer has been demonstrated by the phonon dispersion 25 .…”

Section: Introductionmentioning

confidence: 99%

Tunable Schottky barrier in graphene/graphene-like germanium carbide van der Waals heterostructure

Wang

Chou

Ren

et al. 2019

Sci Rep

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The structural and electronic properties of van der Waals (vdW) heterostructrue constructed by graphene and graphene-like germanium carbide were investigated by computations based on density functional theory with vdW correction. The results showed that the Dirac cone in graphene can be quite well-preserved in the vdW heterostructure. The graphene/graphene-like germanium carbide interface forms a p-type Schottky contact. The p-type Schottky barrier height decreases as the interlayer distance decreases and finally the contact transforms into a p-type Ohmic contact, suggesting that the Schottky barrier can be effectively tuned by changing the interlayer distance in the vdW heterostructure. In addition, it is also possible to modulate the Schottky barrier in the graphene/graphene-like germanium carbide vdW heterostructure by applying a perpendicular electric field. In particular, the positive electric field induces a p-type Ohmic contact, while the negative electric field results in the transition from a p-type to an n-type Schottky contact. Our results demonstrate that controlling the interlayer distance and applying a perpendicular electric field are two promising methods for tuning the electronic properties of the graphene/graphene-like germanium carbide vdW heterostructure, and they can yield dynamic switching among p-type Ohmic contact, p-type Schottky contact, and n-type Schottky contact in a single graphene-based nanoelectronics device.

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Section: Introductionmentioning

confidence: 99%

Tunable Schottky barrier in graphene/graphene-like germanium carbide van der Waals heterostructure

Wang

Chou

Ren

et al. 2019

Sci Rep

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show abstract

“…To consider the interaction energy among the outer and inner tubes the formation energies of the (n, n)@(m, m) DWSiCNTs (with n = 4 and 5 and m = 7 to 15) are calculated from their total energies relative to the corresponding isolated single-walled SiC nanotubes using the following equation [22][23][24]:…”

Section: I-the Stability Properties Of Armchair Dwsicntsmentioning

confidence: 99%

“…Moreover, we have calculated the binding energies (Eb) per atom for all armchair DWSiCNTs according to the following equation [22][23][24]:…”

Section: I-the Stability Properties Of Armchair Dwsicntsmentioning

confidence: 99%

Electronic structures and stability of double-walled armchair (n,n)@(m,m) SiC nanotubes

2023

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In this work, we have investigated the stability and electronic properties of armchair double-walled SiC nanotubes (DWSiCNTs) based on density functional theory (DFT) with the SIESTA package. The calculation has been performed on the armchair (4,4)@(n,n) and (5,5)@(n,n) DWSiCNTs with (n = 7 to15).The stability calculation of DWSiCNTs shows that the armchair DWSiCNTs with difference chirality of 4, (n,n)@(n + 4,n + 4) and inter-wall distance of 3.65 Å are the most stable structures. Considering the electronic band structure points that all armchair nanotubes are semiconductors with indirect bandgap. Moreover, it is revealed that the value of the bandgap increases by increasing inter-wall distances, and the process of change at higher inter-wall distances be almost constant. In addition, the bandgap of doublewalled SiC nanotubes is smaller than that of their single-walled nanotubes. The consequences of this investigation can certainly be helpful in future experimental studies.

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“…In this investigation, the interwall distances have increased by increasing the diameter of the outer tubes in accordance with previous research on GeC, SiC, ZnO, and AlN double-walled nanotubes. [25][26][27][28][29] The inner tubes are assumed fixed while outer tubes are considered to have variable chirality and diameter. To consider the energetically favorable double-walled nanotubes and optimized interwall distances of armchair DWGaNNTs, (5,5) and (4,4) armchair SWGaNNTs, and for zigzag type, (6,0) and (5,0) SWGaNNTs are selected as the internal nanotubes for the zigzag DWGaNNTs.…”

Section: The Structural Properties Of Armchair and Zigzag Dwganntsmentioning

confidence: 99%

“…To explain the interaction energies between internal and external nanotubes; the formation energies of (m,0)@(n,0) DWGaNNTs (m = 5 and 6, n = 11 to 18) and (m,m)@(n,n) DWGaNNTs (m = 5 and 4, n = 7-15) are assessed in terms of their total energy in comparison to those of their respective SWGaNNTs utilizing Equation ( 1). [25][26][27][28][29]…”

Section: The Structural Properties Of Armchair and Zigzag Dwganntsmentioning

confidence: 99%

Tuning Structural Properties and Interwall Spacing of Double‐Walled GaN Nanotubes

Keyghobadi-moghaddam

Movlarooy

2023

Physica Status Solidi (a)

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The structural, stability, and electronic properties of double‐walled GaN nanotubes are investigated based on density functional theory with the SIESTA code. The computations are done on the zigzag (5,0)@(m,0) and (6,0)@(m,0) with m = 11–18 and the armchair (4,4)@(m,m) and (5,5)@(m,m) double‐walled GaN nanotubes with m = 7–15. The calculated binding and formation energies reveal that the armchair and zigzag double‐walled GaN nanotubes with chirality differences of 7, (m,m)@(m + 7, m + 7) and 8, (m,0)@(m + 8,0) and interlayer spacing of about 6.4 and 4.2 Å are the best favorable nanotubes, respectively. Analyzing the electronic structures reveals that all considered armchair and zigzag nanotubes are semiconductors with indirect and direct bandgap, respectively. Furthermore, it is concluded that with increasing diameters of the tubes and the spaces between walls, the value of the bandgap increases, and the change process is almost constant at larger distances between the walls. Also, compared to single‐walled nanotubes, double‐walled GaN nanotubes have a narrower bandgap. Future empirical investigations can definitely benefit from the implications of this research.

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Stability and electronic structures of double-walled armchair germanium carbide nanotubes

Cited by 11 publications

References 39 publications

Tunable Schottky barrier in graphene/graphene-like germanium carbide van der Waals heterostructure

Tunable Schottky barrier in graphene/graphene-like germanium carbide van der Waals heterostructure

Electronic structures and stability of double-walled armchair (n,n)@(m,m) SiC nanotubes

Tuning Structural Properties and Interwall Spacing of Double‐Walled GaN Nanotubes

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