2015
DOI: 10.1021/acsami.5b05418
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Ligand Induced Spectral Changes in CdSe Quantum Dots

Abstract: The rational design of ligand molecules has earned lots of attention as an elegant means to tailor the electronic and optical properties of semiconductor quantum dots (QDs). Aromatic dithiocarbamate molecules, in particular, are known to greatly influence the optoelectronic properties of CdSe QDs, red-shifting the absorption features and enhancing the photoluminescence. Here, we present an integrated computational study, which combines ab initio molecular dynamics and excited state calculations including thous… Show more

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Cited by 56 publications
(97 citation statements)
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“…Figure 2b shows that E 1 absorption features for ZB* remained accurately indicative of the ZB phase; however, the E 0 absorption transitions looked similar to those of WZ in terms of the first and second exciton peaks (see second derivatives of spectra in inset). Clearly, E 1 transitions are more accurate probes for phase than band-edge transitions, which are sensitive to changes in surface structure, shape and adatoms254957585960.…”
Section: Resultsmentioning
confidence: 99%
“…Figure 2b shows that E 1 absorption features for ZB* remained accurately indicative of the ZB phase; however, the E 0 absorption transitions looked similar to those of WZ in terms of the first and second exciton peaks (see second derivatives of spectra in inset). Clearly, E 1 transitions are more accurate probes for phase than band-edge transitions, which are sensitive to changes in surface structure, shape and adatoms254957585960.…”
Section: Resultsmentioning
confidence: 99%
“…For this reason, pseudo-hydrogen atoms with 0.5 and 1.5 charge can be used to passivate DBs of Cd and Se, respectively. However hydrogen passivation is not always suitable, especially for small QDs, and can lead to their disintegration [154], or yield unrealistically large relaxations of the surface atoms and destabilize the bulk-like structure of the core [156]. Incorporating realistic ligands necessitates the addition of more atoms, which increases the computational cost, so realistic ligands with alkyl chains are usually truncated to include a minimum number of carbon atoms.…”
Section: Modeling Of Quantum Dot Surfacesmentioning
confidence: 99%
“…The mechanism for this decrease in bandgap is delocalization of the exciton, and primarily the wave function of the excitonic hole, into interfacial states formed by mixing of PTC orbitals with the under-coordinated surface Cd 2+ sites where PTC binds and with the delocalized valence band (VB) states of the QD. 35 We quantify the observed decrease in confinement through the parameter ΔR, which is the radius by which the QD's exciton would have to delocalize into additional layers of semiconductor in order to produce the observed spectral shift. Since the exciton is delocalizing into states of mixed inorganic/organic character, and not into pure semiconductor states, ΔR is not a real physical distance, but rather a proxy for the magnitude of interaction of PTC with the exciton.…”
mentioning
confidence: 99%