Morphology and Band Structure of Orthorhombic PbS Nanoplatelets: An Indirect Band Gap Material
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Title
Morphology and Band Structure of Orthorhombic PbS Nanoplatelets: An Indirect Band Gap MaterialAuthor (s)
Date
2021-01-12Publisher
American Chemical SocietyISSN
0897-4756; 1520-5002Bibliographic citation
David F. Macias-Pinilla, Carlos Echeverría-Arrondo, Andrés Fabián Gualdrón Reyes, Saïd Agouram, Vicente Muñoz-Sanjosé, Josep Planelles, Iván Mora-Seró, and Juan I. Climente. Morphology and Band Structure of Orthorhombic PbS Nanoplatelets: An Indirect Band Gap Material. Chemistry of Materials 2021 33 (1), 420-429 DOI: 10.1021/acs.chemmater.0c04281Type
info:eu-repo/semantics/articlePublisher version
https://pubs.acs.org/doi/10.1021/acs.chemmater.0c04281Version
info:eu-repo/semantics/acceptedVersionSubject
Abstract
PbS quantum dots and nanoplatelets (NPLs) are of enormous interest in the development of optoelectronic devices. However, some important aspects of their nature remain unclear. Recent studies have revealed that colloidal ... [+]
PbS quantum dots and nanoplatelets (NPLs) are of enormous interest in the development of optoelectronic devices. However, some important aspects of their nature remain unclear. Recent studies have revealed that colloidal PbS NPLs may depart from the rock-salt crystal structure of bulk and form an orthorhombic (Pnma) modification instead. To gain insight into the implications of such a change over the optoelectronic properties, we have synthesized orthorhombic PbS NPLs and determined the lattice parameters by means of selected area electron diffraction measurements. We have then calculated the associated band structure using density functional theory with Perdew–Burke–Ernzerhof functional for solids and with the GW approximation, including spin–orbit interactions. An indirect band gap is found, which may explain the weak luminescence reported in experiments. We derive effective masses for conduction and valence bands and deduce that quantum confinement along the a crystallographic axis (short axis of the NPL) reinforces the indirect band gap but that along b and c axes favors a direct gap instead. Calculations for colloidal nanoplatelets of 1.8 nm thickness, carried out with k·p theory, show that excitonic effects are strong, with binding energies of about 150 meV. [-]
Is part of
Chemistry of Materials 2021, vol. 33, no 1Investigation project
European Research Council (ERC) via Consolidator Grant (724424-No-LIMIT), Generalitat Valenciana via Prometeo Grant Q-Devices (Prometeo/2018/098), EU (FEDER), and MINECO under project TEC2017-85912-C2-2 is gratefully acknowledged. J.P. and J.I.C. acknowledge support from MICINN project CTQ2017-83781-PRights
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