title: Acetate ligands determine the crystal structure of CdSe nanoplatelets - a density functional theory study.
abstract: Cadmium selenide (CdSe) nanoplatelets of a few atomic layers thick exhibit extremely sharp photoluminescence peaks and are synthesized in the zinc blende crystal structure, whereas the most stable bulk polymorph of CdSe is the wurtzite structure. These platelets can be synthesized very monodispersely in thickness, and are covered with acetate ligands. Here, we show by means of density functional theory (DFT) calculations that these ligands play a pivoting role in the stabilization of 2D nanosheets as a whole, including the deviating crystal structure. The relative stability as a function of slab thickness, strong effects on electronic properties, and implications for synthesis are discussed.
authors.affiliation: Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht, The Netherlands. r.s.koster@uu.nl m.a.vanhuis@uu.nl.
authors.forename: Rik S
authors.initials: RS
authors.lastname: Koster
authors.affiliation: Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht, The Netherlands. r.s.koster@uu.nl m.a.vanhuis@uu.nl and Brunel Centre for Advanced Solidification Technology (BCAST), Brunel University London, Uxbridge, Middlesex UB8 3PH, UK.
authors.forename: Changming
authors.initials: C
authors.lastname: Fang
authors.affiliation: Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht, The Netherlands. r.s.koster@uu.nl m.a.vanhuis@uu.nl.
authors.forename: Alfons
authors.initials: A
authors.lastname: van Blaaderen
authors.affiliation: Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht, The Netherlands. r.s.koster@uu.nl m.a.vanhuis@uu.nl.
authors.forename: Marjolein
authors.initials: M
authors.lastname: Dijkstra
authors.affiliation: Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht, The Netherlands. r.s.koster@uu.nl m.a.vanhuis@uu.nl.
authors.forename: Marijn A
authors.initials: MA
authors.lastname: van Huis