scholarly journals Ultra-narrow blue phosphorene nanoribbons for tunable optoelectronics

RSC Advances ◽  
2017 ◽  
Vol 7 (5) ◽  
pp. 2992-3002 ◽  
Author(s):  
Ram Swaroop ◽  
P. K. Ahluwalia ◽  
K. Tankeshwar ◽  
Ashok Kumar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Of The Art ◽  
The State ◽  
Optoelectronic Properties ◽  
Functional Theory ◽  
Theory Framework ◽  
Blue Phosphorene

We report optoelectronic properties of ultra-narrow blue phosphorene nanoribbons (BPNRs) within the state-of-the-art density functional theory framework.

Editorial for PCCP themed issue “Developments in Density Functional Theory”

2016 ◽  
Vol 18 (31) ◽  
pp. 20864-20867
Author(s):  
Robert van Leeuwen ◽  
Johannes Neugebauer ◽  
Lucas Visscher ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Density Functional Theory ◽  
Chemical Bonding ◽  
Material Properties ◽  
Density Functional ◽  
State Of The Art ◽  
The State ◽  
Functional Theory ◽  
Bonding Theory

This issue provides an overview of the state-of-the-art of DFT, ranging from mathematical and software developments, via topics in chemical bonding theory, to all kinds of molecular and material properties. Through this issue, we also celebrate the enormous contributions that Evert Jan Baerends has made to this field.

Titanium-related color centers in diamond: a density functional theory prediction

2018 ◽  
Vol 6 (19) ◽  
pp. 5261-5268 ◽  
Author(s):  
Kamil Czelej ◽  
Karol Ćwieka ◽  
Piotr Śpiewak ◽  
Krzysztof Jan Kurzydłowski
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Solid State ◽  
Density Functional ◽  
State Of The Art ◽  
Dft Method ◽  
The State ◽  
Color Centers ◽  
Functional Theory

Using the state-of-the-art SP-DFT method we investigate the ground and excited state properties of Ti-related complexes in diamond and demonstrate that the experimentally observed TiV–N0(OK1) center may be a good candidate for solid state single color emitters.

A comparative theoretical study of metal functionalized carbon nanocones and carbon nanocone sheets as potential hydrogen storage materials

2014 ◽  
Vol 16 (36) ◽  
pp. 19333-19339 ◽  
Author(s):  
A. S. Shalabi ◽  
K. A. Soliman ◽  
H. O. Taha
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Theoretical Study ◽  
State Of The Art ◽  
Density Functional Theory Calculations ◽  
The State ◽  
Hydrogen Storage Materials ◽  
Functional Theory ◽  
Carbon Nanocones

The hydrogen storage of Ti functionalized carbon nanocones and carbon nanocone sheets is investigated by using the state-of-the-art density functional theory calculations.

Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework

2021 ◽  
Vol 140 (5) ◽  
Author(s):  
Prabhat Ranjan ◽  
Shayeri Das ◽  
Poonam Yadav ◽  
Hiteshi Tandon ◽  
Shalini Chaudhary ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Theory Framework

Modeling the aluminum-doped and single vacancy blue phosphorene interactions with molecules: a density functional theory study

2021 ◽  
Vol 27 (5) ◽  
Author(s):  
C. A. Corona-García ◽  
A. C. Martínez-Olguín ◽  
Francisco Sánchez-Ochoa ◽  
Gregorio H. Cocoletzi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Single Vacancy ◽  
Functional Theory ◽  
Blue Phosphorene

Blue and black phosphorene on metal substrates: a density functional theory study

2021 ◽  
Author(s):  
Abhishek Kumar Adak ◽  
Devina Sharma ◽  
Shobhana Narasimhan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Potential ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Atomic Size ◽  
Metal Substrates ◽  
Synthesis Conditions ◽  
Black Phosphorene ◽  
Blue Phosphorene

Abstract We have performed density functional theory calculations to study blue phosphorene and black phosphorene on metal substrates. The substrates considered are the (111) and (110) surfaces of Al, Cu, Ag, Ir, Pd, Pt and Au and the (0001) and (10$\bar{1}$0) surfaces of Zr and Sc. The formation energy $E_{\rm F}$ is negative (energetically favorable) for all 36 combinations of overlayer and substrate. By comparing values of $\Delta{\Omega}$, the change in free energy per unit area, as well as the overlayer-substrate binding energy $E_{\rm b}$, we identify that Ag(111), Al(110), Cu(111), Cu(110) and possibly Au(110) may be especially suitable substrates for the synthesis and subsequent exfoliation of blue phosphorene, and the Ag(110) and Al(111) substrates for the synthesis of black phosphorene. However, these conclusions are drawn assuming the source of P atoms is bulk phosphorus, and can alter upon changing synthesis conditions (chemical potential of phosphorus). Thus, when the source of phosphorus atoms is P$_4$, blue phosphorene is favored only over Pt(111). We find that for all combinations of overlayer and substrate, the charge transfer per bond can be captured by the universal descriptor $\mathcal{D} = \Delta \chi/\Delta \mathcal{R}$, where $\Delta \chi$ and $\Delta \mathcal{R}$ are, respectively, the differences in electronegativity and atomic size between phosphorus and the substrate metal.

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