Doping Induced Structural Stability and Electronic Properties of GaN Nanotubes

Abstract

The present paper discusses the effect of manganese doping on the structural stability and electronic band gap of chiral (2, 1), armchair (3, 3), and zigzag ((6, 0) and (10, 0)) single walled GaN nanotube by using density functional theory based Atomistix Toolkit (ATK) Virtual NanoLab (VNL). The structural stability has been analyzed in terms of minimum ground state total energy, binding, and formation energy. As an effect of Mn doping (1–4 atoms), all the GaN nanotubes taken into consideration show semiconducting to metallic transition first and after certain level of Mn doping changes its trend.

Electronic structure of GaN nanotubes

“…The gap value and DOS obtained with the cluster model at the B3LYP level is in good agreement with results obtained by Srivastava et al [11], using the Density Functional Theory (DFT) with Linear Combination of Atomic Orbital (LCAO), and Lee et al [18], using a Self-Consistent Charge Density Functional based Tight Binding method (SCC-DFTB).…”

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

“…[ 1 ] The effect of manganese doping on the structural stability and electronic properties of single‐walled GaNNTs (SWGaNNTs) have been studied by Srivastava et al using the ab initio method. [ 21 ] The electronic and structural properties of single‐walled GaNNTs (SWGaNNTs) have been studied by Moradian et al using the ab initio method. [ 18 ] They have studied the effect of gallium and nitrogen vacancies on the electronic and structural properties of zigzag (5,0) GaNNT.…”

“…[18,19] Due to the interesting properties of GaNNTs, such as, special mechanical properties, chemical stability, thermal stability, electrical properties, and, most importantly, high biocompatibility, recently, the scientific community has paid more attention to GaNNTs than CNTs. [12,[18][19][20][21][22] Theoretical and experimental studies on GaNNTs have revealed that these nanotubes can be constructed with a wall thickness of 5-100 nm and a diameter of 30-250 nm. [12,18] Sodré and his coworkers have studied the electronic properties of single-walled GaNNTs via B3LYP and Hartree-Fock methods.…”

“…[18] They have studied the effect of gallium and nitrogen vacancies on the electronic and structural properties of zigzag (5,0) GaNNT. Although numerous theoretical and experimental researches have been done on GaN structures, [12,[18][19][20][21][22] few researches focus on the stabilities, electronic, and structural characteristics of double-walled GaN nanotubes (DWGANNTs). In this research, the favorable outer tube, the interlayer spaces between the tubes, and electronic structures of armchair and zigzag DWGANNTs have been investigated using ab initio methods to investigate the effects of interlayer interactions in double-walled nanotubes.…”

NH3 and PH3 adsorption through single walled ZnS nanotube: First principle insight

“…On the other hand, CNT based sensors show high sensitivity to chemical gas. The growing interest in one dimensional nanostructures and challenges of CNTs has motivated the scientific community to explore other novel nanotubes from II-VI and III-V series [18][19][20][21][22][23][24][25][26]. In the same context, Yin et al have successfully synthesized wurtzite ZnS single walled nanotube, using thermal, chemical route method at high temperature [26].…”