Atomistic tight-binding theory in 2D colloidal CdSe zinc-blende nanoplatelets

作者：Sukkabot Worasak^*

来源：Journal of Computational Electronics, 2017, 16(3): 796-804.

DOI：10.1007/s10825-017-1017-4

• Tight-binding theory
• Nanoplatelets
• Exciton
• CdSe
• Electron-hole Coulomb interaction
• Oscillation strength

Using atomistic tight-binding theory in conjunction with the configuration interaction description, I investigate the structural and optical properties of colloidal CdSe zinc-blende nanoplatelets. I highlight that the new class of CdSe zinc-blende nanoplatelets has strong thickness and lateral size dependence on the natural properties. In an effort to theoretically demonstrate the dependent atomistic behaviors, the single-particle spectra, orbital occupation, optical band gaps, electron-hole wave function overlaps, oscillation strengths, ground-state Coulomb energies and Stokes shift are realized under different lateral and vertical sizes. The electronic structures and optical properties of CdSe zinc-blende nanoplatelets are monotonically dependent on the lateral sizes, while those of CdSe zinc-blende nanoplatelets are nonmonotonically sensitive to the vertical sizes. This atomistic prediction will contribute to the understanding of physical behaviors in colloidal CdSe zinc-blende nanoplatelets and will deliver some significant data for experimental study which can be produced by inexpensive means.

• 出版日期2017-9