Investigation of the bulk and surface properties of CdSe: insights from theory

Literature Information

Publication Date 2014-09-17
DOI 10.1039/C4CP02886D
Impact Factor 3.676
Authors

Alexandra Szemjonov, Thierry Pauporté, Ilaria Ciofini, Frédéric Labat


View Original

Abstract

CdSe, in the form of quantum dots, is a semiconductor material extensively used for photovoltaic applications. We have performed a comprehensive density functional theory investigation of the geometrical and electronic properties of CdSe bulk crystals (for both the wurtzite and zinc blende phases) as well as their wurtzite (10−10) surface. Several combinations of Gaussian-type orbital basis sets and exchange–correlation functionals have been tested with a periodic formalism. The computational method for further studies was selected on the basis of the comparison of computed geometrical and electronic properties to available experimental data for the bulk crystals of CdSe, as well as to additional projector-augmented wave calculations. In a second step, the so-defined protocol was used to successfully simulate CdSe wurtzite nanocrystals exposing their nonpolar (10−10) surface. Most importantly, we have shown that the presented computational protocol is accurate to model not only bulk crystals but also surfaces, thus providing a powerful theoretical tool to simulate the light harvesting components of quantum dot sensitized solar cells.

Related Literature

Highly efficient epoxidation method of olefins with hydrogen peroxide as terminal oxidant, bicarbonate as a co-catalyst and oxodiperoxo molybdenum(vi) complex as catalyst

Narottam Gharah, Santu Chakraborty, Alok K. Mukherjee, Ramgopal Bhattacharyya

2004-09-28 Communication

DOI: 10.1039/B408946D

Efficient boron removal by using mesoporous matrices grafted with saccharides

Gertrudis Rodríguez-López, M. Dolores Marcos, Ramón Martínez-Máñez, Félix Sancenón, Juan Soto, Luis A. Villaescusa, Danile Beltrán, Pedro Amorós

2004-08-19 Communication

DOI: 10.1039/B406611A

Donor–acceptor nanoensembles of soluble carbon nanotubes

G. N. A. Rahman, Jeff Ramey, Massimo Marcaccio, Demis Paolucci, Francesco Paolucci, Shuhui Qin, Warren T. Ford, Domenico Balbinot, Norbert Jux, Nikos Tagmatarchis, Maurizio Prato

2004-08-10 Communication

DOI: 10.1039/B406933A

A supramolecular approach to the selective detection of dopamine in the presence of ascorbate

Alex Fragoso, Eduardo Almirall, Roberto Cao, Luis Echegoyen, Raúl González-Jonte

2004-08-23 Communication

DOI: 10.1039/B407792J

Photo-reversible Pb2+-complexation of thermosensitive poly(N-isopropyl acrylamide-co-spiropyran acrylate) in water

Takayuki Suzuki, Tatsuya Kato, Hiraku Shinozaki

2004-08-13 Communication

DOI: 10.1039/B407342H

A thermally stable nanoporous nickel 5-sulfoisophthalate; crystal structure and adsorption properties

Dae Sung Kim, Paul M. Forster, Ronan Le Toquin, Anthony K. Cheetham

2004-08-17 Communication

DOI: 10.1039/B408535C

Synthesis and characterization of electron-rich nickel tris-carbene complexes‡

Xile Hu, Ingrid Castro-Rodriguez, Karsten Meyer

2004-08-23 Communication

DOI: 10.1039/B409241D

Preparation of poly(3,4-ethylenedioxythiophene) (PEDOT) coated silica core–shell particles and PEDOT hollow particles

Moon Gyu Han, Stephen H. Foulger

2004-08-20 Communication

DOI: 10.1039/B409396H

A mixed ladderane/n-alkyl glycerol diether membrane lipid in an anaerobic ammonium-oxidizing bacterium

Jaap S. Sinninghe Damsté, W. Irene C. Rijpstra, Marc Strous, Mike S. M. Jetten, Olivier R. P. David, Jan A. J. Geenevasen, Jan H. van Maarseveen

2004-09-30 Communication

DOI: 10.1039/B409806D

You might also like

Compound Q&A

What is the market or research trend for N-(4-Methoxybenzyl)-2-pyridinamine (CAS: 52818-63-0)?

N-(4-Methoxybenzyl)-2-pyridinamine (CAS: 52818-63-0) is increasingly being used ...

52818-63-0N-(4-Methoxybenzyl)-...
Compound Q&A

What precautions should be taken when handling Ethyl 4-(2-chlorophenyl)-1,3-thiazole-2-carboxylate (CAS: 1050507-06-6)?

When handling Ethyl 4-(2-chlorophenyl)-1,3-thiazole-2-carboxylate, appropriate p...

1050507-06-6Ethyl 4-(2-chlorophe...
Compound Q&A

What regulatory guidelines apply to diethyldiselane (CAS: 628-39-7)?

Diethyldiselane (CAS: 628-39-7) is classified under the Globally Harmonized Syst...

628-39-7Diethyldiselane
Compound Q&A

What is the market or research trend for oxocopper (CAS: 12053-18-8)?

The market for oxocopper (CAS: 12053-18-8) is primarily driven by its use in cat...

12053-18-8oxocopper; oxo-(oxoc...
Compound Q&A

What is the market or research trend for 5-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-azaspiro[2.4]heptane-7-carboxylic acid?

The market for 5-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-azaspiro[2.4]heptane-7-c...

1268519-54-55-{[(2-Methyl-2-prop...
Compound Q&A

What is 2-(1-Pyrrolidinyl)-4-pyridinamine (CAS: 35981-63-6)?

2-(1-Pyrrolidinyl)-4-pyridinamine is a chemical compound with the CAS number 359...

35981-63-62-(1-Pyrrolidinyl)-4...
Compound Q&A

What are the physical and chemical properties of 2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane (CAS: 91556-75-1)?

2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane (CAS: 91556-75-1) is a crystalline sol...

91556-75-12-(3-Pyridinyl)-1-az...
Compound Q&A

How is (S)-Alpha-allyl-proline hydrochloride (CAS: 129704-91-2) typically synthesized?

(S)-Alpha-allyl-proline hydrochloride is usually synthesized via a Wittig reacti...

129704-91-2(S)-Alpha-allyl-prol...
Compound Q&A

What is 3-Methyl-1,2-oxazole-5-carboxylic acid (CAS: 4857-42-5)?

3-Methyl-1,2-oxazole-5-carboxylic acid (CAS: 4857-42-5) is an organic compound w...

4857-42-53-Methyl-1,2-oxazole...
Compound Q&A

How is Lys-SMCC-DM1 (CAS: 1281816-04-3) typically synthesized?

Lys-SMCC-DM1 is synthesized via a multi-step process involving the coupling of S...

1281816-04-3Lys-SMCC-DM1

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.