Electronic and Structural Properties of Semiconductor GaAs Nanotubes

Physica Status Solidi (a)

2023

Self Cite

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.

Section: Introductionmentioning

confidence: 99%

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

Keyghobadi-moghaddam

Physica Status Solidi (a)

2023

Self Cite

“…In recent years, the compounds of the III–V group, due to the distinct characteristics of this particular group, have garnered the interest of many researchers [1–11]. The importance of Gallium Arsenide (GaAs) as a semiconductor with high speed is based on the high velocity of electrons (from 4.1 × 10 7 cm/s to 5 × 10 7 cm/s) and the high mobility of electrons (8500 cm 2 /Vs), in comparison to silicon with the speed of the electrons about 6 × 10 6 cm/s.…”

Section: Introductionmentioning

confidence: 99%

“…Furthermore, it is used in high‐power microwave sensors and high‐temperature diodes. GaAsNTs are considered as suitable options instead of carbon nanotubes [2, 3, 5]. GaAs are good materials for optoelectronic and electronic usages [15–17].…”

Section: Introductionmentioning

confidence: 99%

“…Liu et al have proposed high‐performance GaAs nanowire cathodes for photon‐enhanced thermionic emission solar converters [25]. Though numerous theoretical and experimental types of research have been done on GaAs [2–5, 7, 18], few types of research focus on the stabilities, structural, and electronic properties of DWGaAsNTs. As far as we know, no DFT studies have been performed on the structural and stability characteristics of DWGaAsNTs.…”

Section: Introductionmentioning

confidence: 99%

“…As far as we know, no DFT studies have been performed on the structural and stability characteristics of DWGaAsNTs. In our previous work, we studied the structural and electronic properties of single‐walled GaAs nanotubes [2]. In this research, the favorable outer tube, the inter‐wall distances between the tubes, and the electronic structures of the zigzag and armchair DWGaAsNTs are considered using DFT calculations.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Tuning inter‐wall spacing and structural properties of double‐walled gallium arsenide nanotubes

Nikbakhtian

Int J of Quantum Chemistry

2023

Self Cite

The structural, stability and electronic properties of double-walled GaAs nanotubes (DWGaAsNTs) are investigated based on density functional theory (DFT) by considering Van der Waals corrections with the SIESTA code. The computations are done on the zigzag (7,0)@(m,0) and (6,0)@(m,0) with (m = 12 to 18) and the armchair (4,4) @(m,m) and (5,5)@(m,m) DWGaAsNTs with (m = 7 to 14). The calculated binding and formation energies revealed that the armchair and zigzag DWGaAsNTs with differential chirality of 5, (m,m)@(m + 5,m + 5) and 8, (m,0)@(m + 8,0) and inter-layer space of roughly 5.4 and 4.9 Å are the most favorable DWGaAsNTs, respectively. All armchair and zigzag DWGaAsNTs are direct bandgap semiconductors according to the electronic band structure. Furthermore, it is found that with increasing the spaces between walls and diameters of the tubes, the value of the band gap increases, and the changing trend is almost constant at greater distances between walls. Also, the double-walled GaAs nanotubes have a narrower bandgap than single-walled nanotubes. The implications of this research can certainly be useful in future empirical studies.

DFT study of electronic and structural properties of single‐walled gallium nitride nanotubes

Shabani

Int J of Quantum Chemistry

Pilehrood

2023

Self Cite

The electronic and structural properties of the armchair and zigzag single-walled GaN nanotubes (GaNNTs) are studied by using density functional theory. The effects of tube diameter on the Ga N bond lengths, the axial lattice constant, the Fermi energy, the buckling separation, and the bandgap of the tube are investigated. It is revealed that there is a correlation between the bandgap and the buckling; the smaller the bandgap, the higher the buckling. The results show that by increasing diameter of tubes the buckling separation decreases. The 4p-orbitals of Ga atoms and 2p-orbitals of N have the main role to the valence band maximum and the conduction band minimum, respectively. All armchair and zigzag GaNNTs are semiconductors having indirect and direct bandgap, respectively. It is also found that by increasing the diameter of nanotubes the bandgap increases, for both armchair and zigzag GaNNTs. The consequences of this study can undoubtedly be useful in future experimental works on optoelectronic devices.