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

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

Can inorganic salts tune electronic properties of graphene quantum dots?

2015 ◽  
Vol 17 (26) ◽  
pp. 17413-17420 ◽  
Author(s):  
Guilherme Colherinhas ◽  
Eudes Eterno Fileti ◽  
Vitaly V. Chaban
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Graphene Quantum Dots ◽  
Inorganic Salts ◽  
Ionic Clusters ◽  
Functional Theory ◽  
Free Ions

In this work, we apply density functional theory to study the effect of neutral ionic clusters adsorbed on the GQD surface. We conclude that both the HOMO and the LUMO of GQDs are very sensitive to the presence of ions and to their distance from the GQD surface. However, the alteration of the band gap itself is modest, as opposed to the case of free ions (recent reports). Our work fosters progress in modulating electronic properties of nanoscale carbonaceous materials.

Theoretical investigation of energy gap bowing in CdSxSe1−x alloy quantum dots

2017 ◽  
Vol 19 (22) ◽  
pp. 14495-14502
Author(s):  
Laxman Tatikondewar ◽  
Anjali Kshirsagar
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Energy Gap ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Alloy Quantum Dots ◽  
Structure Calculations

To investigate energy gap bowing in homogeneously alloyed CdSxSe1−x quantum dots (QDs) and to understand whether it is different from bulk, we perform density functional theory based electronic structure calculations for spherical QDs of different compositions x (0 ≤ x ≤ 1) and of varying sizes (2.2 to 4.6 nm).

A New Approach for Calculating the Band Gap of Semiconductors within the Density Functional Method

2015 ◽  
Vol 242 ◽  
pp. 434-439 ◽  
Author(s):  
Vasilii E. Gusakov
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Localized States ◽  
Experimental Accuracy ◽  
Functional Theory ◽  
New Approach ◽  
The Density Functional Theory

Within the framework of the density functional theory, the method was developed to calculate the band gap of semiconductors. We have evaluated the band gap for a number of monoatomic and diatomic semiconductors (Sn, Ge, Si, SiC, GaN, C, BN, AlN). The method gives the band gap of almost experimental accuracy. An important point is the fact that the developed method can be used to calculate both localized states (energy deep levels of defects in crystal), and electronic properties of nanostructures.

Understanding the advantage of hexagonal WO3 as an efficient photoanode for solar water splitting: a first-principles perspective

2016 ◽  
Vol 4 (29) ◽  
pp. 11498-11506 ◽  
Author(s):  
Taehun Lee ◽  
Yonghyuk Lee ◽  
Woosun Jang ◽  
Aloysius Soon
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Water Splitting ◽  
Anode Material ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Good Alternative ◽  
Functional Theory ◽  
Solar Water Splitting

Using first-principles density-functional theory calculations, we investigate the advantage of using h-WO3 (and its surfaces) over the larger band gap γ-WO3 phase for the anode in water splitting. We demonstrate that h-WO3 is a good alternative anode material for optimal water splitting efficiencies.

scholarly journals Study of Pb ion adsorption on (n, 0) CNTs (n=4, 5, 6)

2018 ◽  
Vol 7 (6) ◽  
pp. 469-473 ◽  
Author(s):  
Wei Li ◽  
Yun Zhao ◽  
Teng Wang
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Band Gap ◽  
Density Functional ◽  
Ion Adsorption ◽  
Chemical Adsorption ◽  
Adsorption Ability ◽  
Single Vacancy ◽  
Functional Theory ◽  
Before And After

AbstractAbsorption of Pb ion on the (n, 0) carbon nanotube (CNT) (n=4, 5, 6) surface, pure and defected with single vacancy, is investigated based on density functional theory. Pristine (n, 0) CNTs can produce a certain degree of chemical adsorption of Pb ion. While a single vacancy is introduced, the adsorption ability of CNTs for Pb ion increases greatly, and the band gap changes significantly before and after adsorption. SV-(6, 0) CNTs have the strongest adsorption ability, and SV-(5, 0) CNTs are the potential material for the Pb ion detection sensor. It is expected that these could be helpful to the design of Pb filters and sensors.

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