NDLI: Ligand-stabilized CdSe nanoplatelet hybrid structures with tailored geometric and electronic properties. New insights from theory

Content Provider	Royal Society of Chemistry (RSC)
Author	Szemjonov, A. Ithurria, S. Lequeux, N. Dubertret, B. Pauporté, T. Ciofini, I. Labat, F.
Copyright Year	2014
Abstract	Quasi-two dimensional CdSe nanoplatelets with a well-controlled thickness exhibit several advantageous properties for optical and opto-electronic application, such as in quantum dot sensitized solar cells. Due to the quantum confinement effects arising from their thickness of typically a few nanometers, the excitonic and charge carrier properties of these nanoobjects can be easily tuned by varying the number of monolayers they are composed of and the passivating ligands adsorbed on their surface. We have performed a density functional theory (DFT) investigation of the geometrical and electronic properties of non-stoichiometric CdSe zinc blende nanoplatelets with different thicknesses in the (100) direction, stabilized by various organic (HCOO−) and inorganic (SH− and OH−) ligands. The relaxation parameters and adsorption energies of the studied ligands on the polar zinc blende (100) surface have been calculated, along with the band gaps, band structures, density of states and a detailed Mulliken charge analysis of these hybrid nanostructures. The latter revealed a major electron transfer from the SH− ligand towards the surface of the nanocrystals, in line with what is observed from the orbital-projected density of states. CdSe zinc blende nanoplatelets of various thicknesses, stabilized by fatty acids, SH− and OH− ligands have also been synthesized, and their band gaps have been measured by absorption spectroscopy. A good agreement is found between the experimental and calculated values, especially for the evolution of the band gaps with the thickness of the nanoplatelets. Taken all together, the established theoretical model and computational approach can potentially serve as a powerful tool to provide a qualitative and quantitative description of the geometrical and electronic properties of quasi-two dimensional nonstoichiometric polar inorganic semiconductor materials, at low computational cost.
Starting Page	55980
Ending Page	55989
Page Count	10
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	4
Issue Number	99
Journal	RSC Advances
DOI	10.1039/c4ra10082d
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Mulliken Quantum Spectroscopy Quantum dot Cubic crystal system Semiconductor Robert S. Mulliken Adsorption Ligand Charge carrier Density functional theory Non-stoichiometric compound
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Robert s. Mulliken: “what are the electrons really doing in molecules?” (2000).

Nonradiative energy transfer in colloidal CdSe nanoplatelet films

Synthesis of a CdSe–graphene hybrid composed of CdSe quantum dot arrays directly grown on CVD-graphene and its ultrafast carrier dynamics

N-doped TiO₂ anatase nanoparticles as a highly sensitive gas sensor for NO₂ detection: insights from DFT computations

Reduced charge recombination in a co-sensitized quantum dot solar cell with two different sizes of CdSe quantum dot

Quantum dot photonic devices for lightwave communications

Carrier statistics in quantum dot lasers.

Quantum Dot Gain-Lever Laser Diode

Microscopic modeling of radiative losses in semiconductor laser structures

Ligand-stabilized CdSe nanoplatelet hybrid structures with tailored geometric and electronic properties. New insights from theory

Similar Documents

Robert s. Mulliken: “what are the electrons really doing in molecules?” (2000).

Nonradiative energy transfer in colloidal CdSe nanoplatelet films

Synthesis of a CdSe–graphene hybrid composed of CdSe quantum dot arrays directly grown on CVD-graphene and its ultrafast carrier dynamics

N-doped TiO2 anatase nanoparticles as a highly sensitive gas sensor for NO2 detection: insights from DFT computations

Reduced charge recombination in a co-sensitized quantum dot solar cell with two different sizes of CdSe quantum dot

Quantum dot photonic devices for lightwave communications

Carrier statistics in quantum dot lasers.

Quantum Dot Gain-Lever Laser Diode

Microscopic modeling of radiative losses in semiconductor laser structures

Ligand-stabilized CdSe nanoplatelet hybrid structures with tailored geometric and electronic properties. New insights from theory

N-doped TiO₂ anatase nanoparticles as a highly sensitive gas sensor for NO₂ detection: insights from DFT computations