First-principles calculations of reconstructed [0001] ZnO nanowires

Fan, Wen‐Ting; Xu, Hu; Rosa, A. L.; Frauenheim, Thomas; Zhang, R. Q.

doi:10.1103/physrevb.76.073302

Cited by 65 publications

(64 citation statements)

References 19 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…63. The good agreement between these results and earlier PBE findings, 63 together with the experience gained from the surface calculations, give us confidence to select the PBE functional for the structural relaxation of the modified NWs.…”

Section: B Nanowiressupporting

confidence: 74%

See 1 more Smart Citation

First principles investigations on the electronic structure of anchor groups on ZnO nanowires and surfaces

Domínguez

Lorke

Schoenhalz

et al. 2014

Journal of Applied Physics

Self Cite

View full text Add to dashboard Cite

We report on density functional theory investigations of the electronic properties of monofunctional ligands adsorbed on ZnO-(1010) surfaces and ZnO nanowires using semi-local and hybrid exchange-correlation functionals. We consider three anchor groups, namely thiol, amino, and carboxyl groups. Our results indicate that neither the carboxyl nor the amino group modify the transport and conductivity properties of ZnO. In contrast, the modification of the ZnO surface and nanostructure with thiol leads to insertion of molecular states in the band gap, thus suggesting that functionalization with this moiety may customize the optical properties of ZnO nanomaterials.

show abstract

Section: B Nanowiressupporting

confidence: 74%

“…5. We consider a supercell containing 48 atoms 63 and a sufficiently large vacuum region in order to avoid spurious interactions with the supercell images. For the modified NWs a monolayer (ML) of ligands (one ligand per surface Zn-O pair) was considered.…”

Section: B Nanowiresmentioning

confidence: 99%

First principles investigations on the electronic structure of anchor groups on ZnO nanowires and surfaces

Domínguez

Lorke

Schoenhalz

et al. 2014

Journal of Applied Physics

Self Cite

View full text Add to dashboard Cite

show abstract

“…There have also been a number of recent electronic structure calculations of other semiconductor nanowires including Si, [24][25][26][27] ZnO, 28 AlN, 29 GaAs, 30 and InP.…”

mentioning

confidence: 99%

Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles

et al. 2008

View full text Add to dashboard Cite

We present a comprehensive first-principles investigation of the atomic and electronic structures of gallium nitride nanowires, and examine the dependence on nanowire diameter and shape. We consider nanowires in the [0001] growth direction, with diameters ranging from 8 to 35 Å, and investigate the influence of saturating the dangling bonds at the edges of nanowires. We find that unsaturated nanowires are semi-conducting and contain dangling bond states in the region of the band gap, the positions of which remain rather constant with varying diameter. Saturating the nanowires with hydrogen removes these states, and the band gap decreases with increasing nanowire diameter. For the unsaturated wires there is a considerable contraction of the Ga-N bondlengths at the edge of the wires of 6.0-7.4%, while for saturated wires it is <1.5%. We also calculate the heat of formation of the nanowires and find that as the diameter of the nanowire increases, the average relative stability of the nanowire increases, as intuitively expected.

show abstract

“…Similar methodologies have already been applied to the analysis of several other nanostructures. [20][21][22] Since the atom numbers are the same for different phases of the CdS nanostructure studied in this work, the relative stability of various phases of the CdS nanostructure under different temperature conditions can be determined by comparing the total energy. By performing first principles MD simulations, we calculated the total energy of these nanostructures under different temperatures, ranging from 300 to 450 K. The relationships between the total energy and temperature for various phases of the CdS nanostructure are plotted in Fig.…”

mentioning

confidence: 99%

First principles molecular dynamics study of CdS nanostructure temperature-dependent phase stability

Wen

Melnik

2008

Applied Physics Letters

View full text Add to dashboard Cite

First principles molecular dynamics simulations are used to determine the relative stability of wurtzite, graphitic, and rocksalt phases of the CdS nanostructure at various temperatures. Our results indicate that in the temperature range from 300to450K, the phase stability sequence for the CdS nanostructure is rocksalt, wurtzite, and graphitic phases. The same situation holds for bulk CdS crystals under high pressure and 0K. Our work also demonstrates that although the temperature can affect the total energy of the CdS nanostructure, it cannot change its phase stability sequence in the temperature range studied in this letter.

show abstract

First-principles calculations of reconstructed [0001] ZnO nanowires

Cited by 65 publications

References 19 publications

First principles investigations on the electronic structure of anchor groups on ZnO nanowires and surfaces

First principles investigations on the electronic structure of anchor groups on ZnO nanowires and surfaces

Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles

First principles molecular dynamics study of CdS nanostructure temperature-dependent phase stability

Contact Info

Product

Resources

About