期刊
NANO LETTERS
卷 19, 期 10, 页码 7124-7129出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.9b02645
关键词
Colloidal nanoplatelet; band edge energies; band gap; DFT; effective mass model; self-energy correction
类别
资金
- National Science Foundation [DMR-1720139]
- US -Israel Binational Science Foundation [BSF-2016362]
- National Natural Science Foundation of China [61427901]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
We study the impact of organic surface ligands on the electronic structure and electronic band edge energies of quasi-two-dimensional (2D) colloidal cadmium selenide nanoplatelets (NPLs) using density functional theory. We show how control of the ligand and ligand-NPL interface dipoles results in large band edge energy shifts, over a range of 5 eV for common organic ligands with a minor effect on the NPL band gaps. Using a model self-energy to account for the dielectric contrast and an effective mass model of the excitons, we show that the band edge tunability of NPLs together with the strong dependence of the optical band gap on NPL thickness can lead to favorable photochemical and optoelectronic properties.
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