The stability and electronic properties of wurtzite and zinc-blende ZnS nanowires

Chen, Hongxia; Shi, Dan; Qi, Jingshan; Jia, Jianming; Wang, Baolin

doi:10.1016/j.physleta.2008.11.060

Cited by 60 publications

(26 citation statements)

References 40 publications

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“…In the ZB phase of BeS-NWs the value of the band gap decreased by enhancement of the diameter of NWs. Similar behaviour has been reported for the ZnS nanostructure in the ZB phase [45,51]. We will explain this unusual trend using the partial density of states.…”

Section: Electronic Propertiessupporting

confidence: 81%

Ab initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires

Faraji

Mokhtari

2010

Physics Letters A

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In this work we study the structural stability and electronic properties of the Beryllium sulphide nanowires (NWs) in both zinc blende (ZB) and wurtzite (WZ) phases with triangle and hexagonal cross section, using first principle calculations within plane-wave pseudopotential method. A phenomenological model is used to explain the role of dangling bonds in the stability of the NWs. In contrast to the bulk phase, ZB-NWs with diameter less than 133.3Å are found to be less favorable over WZ-NWs, in which the surface dangling bonds (DBs) on the NW facets play an important role to stabilize the NWs. Furthermore, both ZB and WZ NWs are predicted to be semiconductor and the values of the band gaps are dependent on the surface DBs as well as the size and shape of NWs. Finally, we performed atom projected density-of states (PDOSs) analysis by calculating the localized density of states on the surface atoms, as well as on the core and edge atoms.

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Section: Electronic Propertiessupporting

confidence: 81%

Ab initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires

Faraji

Mokhtari

2010

Physics Letters A

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“…Note that the calculated band gap of the pure ZnS nanowire is lower than the experimental band gap (3.77 eV [81]) of bulk wurtzite ZnS. However, the band gap of bulk wurtzite ZnS predicted by DFT method is 2.13 eV [79], 2.14 eV [80], 1.93 eV [82] which are much lower than the experimental value. The underestimation of the band gap value is because of the well known limitation of the DFT method [83].…”

Section: Resultsmentioning

confidence: 57%

Tunable mechanical and thermal properties of ZnS/CdS core/shell nanowires

2015

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Using all atom molecular dynamics (MD) simulations, we have studied the mechanical properties of ZnS/CdS core/shell nanowires. Our results show that the coating of a few atomic layer CdS shell on the ZnS nanowire leads to a significant change in the stiffness of the core/shell nanowires compared to the stiffness of pure ZnS nanowires. The binding energy between the core and shell region decreases due to the lattice mismatch at the core-shell interface. This reduction in binding energy plays an important role in determining the stiffness of a core/shell nanowire. We have also investigated the effects of the shell on the thermal conductivity and melting behavior of the nanowires.

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“…Density functional theory (DFT) calculations within the generalized gradient approximation (GGA) revealed that the total energy difference between the wurtzite and zinc blende bulk structures is 5.6 meV/atom, with zinc blende ZnS being the more stable. However, for nanostructures with small diameters, i.e., ZnS nanowires, the wurtzite structure is more stable than the zinc blende structures [26].…”

Section: Resultsmentioning

confidence: 99%

Zigzag zinc blende ZnS nanowires: Large scale synthesis and their structure evolution induced by electron irradiation

2009

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Large scale zigzag zinc blende single crystal ZnS nanowires have been successfully synthesized during a vapor phase growth process together with a small yield of straight wurtzite single crystal ZnS nanowires. AuPd alloy nanoparticles were utilized to catalyze a vapor-solid-solid growth process of both types of ZnS nanowires, instead of the more common vapor-liquid-solid growth process. Surprisingly, the vapor-phase grown zigzag zinc blende ZnS nanowires are metastable under high-energy electron irradiation in a transmission electron microscope, with straight wurtzite nanowires being much more stable. Upon exposure to electron irradiation, a wurtzite ZnO nanoparticle layer formed on the zigzag zinc blende ZnS nanowire surface with concomitant displacement damage. Both electron inelastic scattering and surface oxidation as a result of electron-beam heating occur during this structure evolution process. When prolonged higher-voltage electron irradiation was applied, local zinc blende ZnS nanowire bodies evolved into ZnS ZnO nanocables, and dispersed ZnS ZnO nanoparticle networks. Random AuPd nanoparticles were observed distributed on zigzag ZnS nanowire surfaces, which might be responsible for a catalytic oxidation effect and speed up the surface oxidation-induced structure evolution.

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The stability and electronic properties of wurtzite and zinc-blende ZnS nanowires

Cited by 60 publications

References 40 publications

Ab initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires

Ab initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires

Tunable mechanical and thermal properties of ZnS/CdS core/shell nanowires

Zigzag zinc blende ZnS nanowires: Large scale synthesis and their structure evolution induced by electron irradiation

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