Ab-initio study of structural, electronic, and transport properties of zigzag GaP nanotubes

Abstract

Stability and electronic properties of zigzag (3 ≤ n ≤ 16) gallium phosphide nanotubes (GaP NTs) have been analyzed by employing a systematic ab-intio approach based on density functional theory using generalized gradient approximation with revised Perdew Burke Ernzerhoff type parameterization. Diameter dependence of bond length, buckling, binding energy, and band gap has been investigated and the analysis shows that the bond length and buckling decreases with increasing diameter of the tube, highest binding energy of (16, 0) confirms this as the most stable amongst all the NTs taken into consideration. The present GaP NTs shows direct band gap and it increases with diameter of the tubes. Using a two probe model for (4, 0) NT the I-V relationship shows an exponential increase in current on applying bias voltage beyond 1.73 volt.

Adsorption of CO, SO2, HCN, NH3, and H2CO on zigzag GaP nanotubes: a QM/MM study

“…In general, the computed HOMO-LUMO gap (E g ) of (n, 0) GaPNT gradually increases with the diameter of the tube (Table 3). This is in accordance with the results obtained by Srivastava et al 31 based on band structure analysis using the k-point sampling method. As a result of the adsorption of one adsorbate molecule, E g is increased by 0.06-0.24 eV.…”

“…36,[42][43][44][45] To validate the pyrene model selected for high-layer ONIOM calculations, the structural parameters such as bond length, bond angle, deformation of six-membered ring, and electronic properties like band gap have been compared with the fully relaxed GaPNTs by DFT calculations. 31 Zero-point energy (ZPE) corrected electronic energies are used to compute the adsorption energy (E a ) for the GaPNT-adsorbate complexes.…”

“…29 All electron based DFT calculations with GGA (PBE) exchange correlation functional are carried out 30 to optimize the geometries of alkali and transition metal doped single walled GaPNT (10, 0). Srivastava et al 31 have studied the stabilities and electronic properties of zigzag GaPNTs by ab initio based DFT calculations. These authors have also used a two-probe model for (4, 0) GaPNT to explore its transport properties.…”

Atomic‐Ordering‐Induced Modulated Properties of Zigzag ZnTe Nanotubes

“…This trend is reverse to that of III-V nanotubes such as GaN, AlN, and GaP where bandgaps increase with increasing tube diameter. [53,54] It is further noted that II-VI compound semiconductors exhibit quantum confinement effect and, accordingly, their bandgaps increase with diminishing size of the semiconductor. [50,52,55,56] Therefore, our results are compatible with several II-VI nanostructures.…”

Tunable structural and electrical properties of zigzag CdS nanotubes: A density functional study

“…. Numerous theoretical investigations have been carried out in order to understand the properties of these nanotubes . Presently, CdS nanostructures are emerging as an important class of material with useful properties such as the direct band‐gap, excellent transport properties, good photoconductive characteristics, tuning emission in the visible range, chemical and thermal stability, high electronic mobility, and piezoelectricity .…”