Thermal behaviour of CdSe hollow QDs studied by molecular dynamics simulations

DALGIÇ S.

Chalcogenide Letters, vol.14, no.12, pp.521-527, 2017 (SCI-Expanded, Scopus) identifier identifier

  • Publication Type: Article / Article
  • Volume: 14 Issue: 12
  • Publication Date: 2017
  • Journal Name: Chalcogenide Letters
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.521-527
  • Keywords: CdSe, Cohesive energy, Hollow Quantum dots, Thermal effect
  • Trakya University Affiliated: Yes

Abstract

Thermally behavior of the different sizes of CdSe hollow quantum dots (HQDs) sub<10nm was first investigated by molecular dynamics (MD) simulations. The seven samples of the CdSe-HQDs within the thin wall thickness have constructed from the solid QDs with zincblende (ZB) structure at the diameter of 4-8m sizes. The size and temperature dependent cohesive energies, self-diffusion kinetics and the transformations in their morphology, thus their melting points have presented by describing the two-stage melting of HQDs. Although, the thermodynamic stability of the simulated HQDs is related to the hollow interior they contain, it is actually more concerned with their wall thickness. A two-step melting behavior is not observed for the HQDs with the diameter smaller than 5nm. However, it is identified clearly for 6nm size HQDs with two different melting modes by analyzing the self-diffusion behavior of atoms. Thus, these results can be suitable for the construction of chalcogenide HQDs with ZB structure