Quantum Confinement in CdTe Quantum Dots: Investigation through Cyclic Voltammetry Supported by Density Functional Theory (DFT)

2011 ◽  
Vol 115 (14) ◽  
pp. 6243-6249 ◽  
Author(s):  
Santosh K. Haram ◽  
Anjali Kshirsagar ◽  
Yogini D. Gujarathi ◽  
Pravin P. Ingole ◽  
Omkar A. Nene ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Cyclic Voltammetry ◽  
Quantum Confinement ◽  
Density Functional ◽  
Cdte Quantum Dots ◽  
Functional Theory

Band Gap Bowing at Nanoscale: Investigation of CdSxSe1–x Alloy Quantum Dots through Cyclic Voltammetry and Density Functional Theory

2013 ◽  
Vol 117 (14) ◽  
pp. 7376-7383 ◽  
Author(s):  
Pravin P. Ingole ◽  
Ganesh B. Markad ◽  
Deepashri Saraf ◽  
Laxman Tatikondewar ◽  
Omkar Nene ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Cyclic Voltammetry ◽  
Band Gap ◽  
Density Functional ◽  
Functional Theory ◽  
Alloy Quantum Dots

Density Functional Theory Study on Energy Band Gap of Armchair Silicene Nanoribbons with Periodic Nanoholes

MRS Advances ◽  
2016 ◽  
Vol 1 (22) ◽  
pp. 1613-1618 ◽  
Author(s):  
Sadegh Mehdi Aghaei ◽  
Irene Calizo
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Energy Band ◽  
Quantum Confinement ◽  
Density Functional ◽  
Quantum Confinement Effect ◽  
Density Functional Theory Study ◽  
Energy Band Gap ◽  
Functional Theory ◽  
Silicene Nanoribbons

ABSTRACTIn this study, density functional theory (DFT) is employed to investigate the electronic properties of armchair silicene nanoribbons perforated with periodic nanoholes (ASiNRPNHs). The dangling bonds of armchair silicene nanoribbons (ASiNR) are passivated by mono- (:H) or di-hydrogen (:2H) atoms. Our results show that the ASiNRs can be categorized into three groups based on their width: W = 3P − 1, 3P, and 3P + 1, P is an integer. The band gap value order changes from “EG (3P − 1) < EG (3P) < EG (3P + 1)” to “EG (3P + 1) < EG (3P − 1) < EG (3P)” when edge hydrogenation varies from mono- to di-hydrogenated. The energy band gap values for ASiNRPNHs depend on the nanoribbons width and the repeat periodicity of the nanoholes. The band gap value of ASiNRPNHs is larger than that of pristine ASiNRs when repeat periodicity is even, while it is smaller than that of pristine ASiNRs when repeat periodicity is odd. In general, the value of energy band gap for ASiNRPNHs:2H is larger than that of ASiNRPNHs:H. So a band gap as large as 0.92 eV is achievable with ASiNRPNHs of width 12 and repeat periodicity of 2. Furthermore, creating periodic nanoholes near the edge of the nanoribbons cause a larger band gap due to a strong quantum confinement effect.

Cyclodextrins Stabilize TOPO-(CdSe)ZnS Quantum Dots In Water

2004 ◽  
Vol 823 ◽  
Author(s):  
Jun Feng ◽  
Yong-Hyun Kim ◽  
S. B. Zhang ◽  
Shi-You Ding ◽  
Melvin P. Tucker ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
First Principles ◽  
Density Functional ◽  
Water Soluble ◽  
Hydroxyl Group ◽  
Functional Theory ◽  
Chemical Action ◽  
Coordinate Bond ◽  
Device Applications

AbstractChemical action between cyclodextrins (CDs) and TOPO-(CdSe)ZnS quantum dots (QDs) generates a water-soluble solution of CD-QDs. Hydrophobic TOPO molecules on surface of the QDs are compatible to thread through the pockets of CDs and make the hydroxyl group on end of CDs to approach the ZnS surface, and then cause the interaction between ZnS and the hydroxyls. In this paper, Photoluminescence of the γ-CD-QD solution appeared about 15 nm of red movement compared with that of the QDs in hexane; 58% replacement of the crystal coordinate bond of Zn-S with that of Zn-O in the ZnS shell was demonstrated by using first-principles density functional theory and the red shift of the photoluminescence of CD-QDs; and –0.11eV of the energy gain of the exchange model was calculated by using an effective mass (EM) model. CD-QDs will provide water-soluble QDs with conjugational group for biology and molecule-device applications.

scholarly journals Photocatalytic Oxidative C–H Thiolation: Synthesis of Benzothiazoles and Sulfenylated Indoles

Synlett ◽  
2019 ◽  
Vol 30 (14) ◽  
pp. 1648-1655 ◽  
Author(s):  
Andrew N. Dinh ◽  
Ashley D. Nguyen ◽  
Ernesto Millan Aceves ◽  
Samuel T. Albright ◽  
Mario R. Cedano ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cyclic Voltammetry ◽  
Intramolecular Cyclization ◽  
Density Functional ◽  
Functional Theory ◽  
Intermolecular Reaction ◽  
Sulfur Radical

We report studies on the photocatalytic formation of C–S bonds to form benzothiazoles via an intramolecular cyclization and sulfenylated indoles via an intermolecular reaction. Cyclic voltammetry (CV) and density functional theory studies suggest that benzothiazole formation proceeds via a mechanism that involves an electrophilic sulfur radical, while the indole sulfenylation likely proceeds via a nucleophilic sulfur radical adding into a radical cationic indole. These conditions were successfully extended to several thiobenzamides and indole substrates.

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