Transferable pair potentials for CdS and ZnS crystals.

نویسندگان

  • Michael Grünwald
  • Alexey Zayak
  • Jeffrey B Neaton
  • Phillip L Geissler
  • Eran Rabani
چکیده

A set of interatomic pair potentials is developed for CdS and ZnS crystals. We show that a simple energy function, which has been used to describe the properties of CdSe [E. Rabani, J. Chem. Phys. 116, 258 (2002)], can be parametrized to accurately describe the lattice and elastic constants, and phonon dispersion relations of bulk CdS and ZnS in the wurtzite and rocksalt crystal structures. The predicted coexistence pressure of the wurtzite and rocksalt structures as well as the equation of state are in good agreement with experimental observations. These new pair potentials enable the study of a wide range of processes in bulk and nanocrystalline II-VI semiconductor materials.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

سنتز و بررسی خواص اپتیکی و ساختاری نانو ذره‌های پوسته/هسته ZnS/CdS

In this research, CdS nanoparticles and core/shell CdS/ZnS nanoparticles were prepared by using aqueous solution method and used 3-mercaptopropionic acid (MPA) as capping molecule. The effect of ZnS shell on optical and structural properties of CdS was investigated. X ray diffraction patterns of CdS nanoparticles at the room temperature and after heat treatment show zinc blende structure. X ray...

متن کامل

GROWTH OF ZnS SINGLE CRYSTALS BY CVT TECHNIQUE UNDER DIFFERENT MASS TRANSPORT STABILITY CONDITIONS

Abstract: A thermodynamic model was used to find out the optimum temperature for the growth of ZnS single crystals in closed ampoules by chemical vapor transport technique. Based on this model 1002 °C was found to be optimum temperature for 2 mg/cm3 concentration of transporting agent (iodine). ZnS Crystals were grown in optimum (1002 °C) and non-optimum (902 °C and 1102 °C) temperatures. The c...

متن کامل

Characterization and Photocatalytic Activity of ZnO, ZnS, ZnO/ZnS, CdO, CdS and CdO/CdS Nanoparticles in Mesoporous SBA-15

Grinding (solvent-free) method was used as a superior technique to prepare mesoporous photocatalysts of ZnO, ZnS, ZnO / ZnS, CdO, CdS and CdO / CdS-SBA-15. In this technique, the nitrate, acetate and chloride salts of zinc and/or cadmium were grinded with as-synthesized SBA-15 as a mesoporous material. The controllable sulfurationis was used to prepare ZnS, ZnO/ZnS, CdS and CdO/CdS-SBA-15 a...

متن کامل

Electrochemiluminescence energy transfer-promoted ultrasensitive immunoassay using near-infrared-emitting CdSeTe/CdS/ZnS quantum dots and gold nanorods

The marriage of energy transfer with electrochemiluminescence has produced a new technology named electrochemiluminescence energy transfer (ECL-ET), which can realize effective and sensitive detection of biomolecules. To obtain optimal ECL-ET efficiency, perfect energy overlapped donor/acceptor pair is of great importance. Herein, we present a sensitive ECL-ET based immunosensor for the detecti...

متن کامل

Synthesis, Optical Properties, and Photocatalytic Activity of One-Dimensional CdS@ZnS Core-Shell Nanocomposites

One-dimensional (1D) CdS@ZnS core-shell nanocomposites were successfully synthesized via a two-step solvothermal method. Preformed CdS nanowires with a diameter of ca. 45 nm and a length up to several tens of micrometers were coated with a layer of ZnS shell by the reaction of zinc acetate and thiourea at 180 °C for 10 h. It was found that uniform ZnS shell was composed of ZnS nanoparticles wit...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:
  • The Journal of chemical physics

دوره 136 23  شماره 

صفحات  -

تاریخ انتشار 2012