Degenerate Effect on the Mobility of Holes in Graphane: A Study Based on Density Functional Theory Coupled with Deformation Potential Theory

ChemPhysChem ◽  
2015 ◽  
Vol 16 (14) ◽  
pp. 3015-3020 ◽  
Author(s):  
Tie-Yu Lü ◽  
Jin-Cheng Zheng ◽  
Yufeng Zhang
Keyword(s):  
Density Functional Theory ◽  
Potential Theory ◽  
Density Functional ◽  
Deformation Potential ◽  
Functional Theory ◽  
Deformation Potential Theory

Carrier mobility of one-dimensional vanadium selenide (V2Se9) monolayer and nanoribbon systems: DFT study

2021 ◽  
Author(s):  
Junho Lee ◽  
You Kyoung Chung ◽  
Dongchul Sung ◽  
ByungJoo Jeong ◽  
Seongbae Oh ◽  
...  
Keyword(s):  
Electron Mobility ◽  
Carrier Mobility ◽  
Density Functional ◽  
High Electron ◽  
Deformation Potential ◽  
Functional Theory ◽  
One Dimensional ◽  
Computational Analyses ◽  
Vanadium Selenide ◽  
Deformation Potential Theory

Abstract Vanadium selenide (V2Se9) is a true one-dimensional (1D) crystal composed of atomic nanochains bonded by van der Waals (vdW) interactions. Recent experiments revealed the mechanical exfoliation of newly synthesized V2Se9. In this study, we predicted the electronic and transport properties of V2Se9 through computational analyses. We calculated the intrinsic carrier mobility of V2Se9 monolayers (MLs) and nanoribbons (NRs) using density functional theory and deformation potential theory. We found that the electron mobility of the two-dimensional (2D) (010)-plane ML of V2Se9 is highly anisotropic, reaching μ_(2D,z)^e=1327 cm2 V−1 s−1 across the chain direction. The electron mobility of 1D NR systems in a (010)-plane ML of V2Se9 along the chain direction continuously increased as the thickness increased from 1-chain to 4-chain NR (width below 3 nm). Interestingly, the electron mobility of 1D 4-chain NR along the chain direction (μ_(1D,x)^e=775 cm2 V−1 s−1) was higher than that of a 2D (010)-plane ML (μ_(2D,x)^e=567 cm2 V−1 s−1). These results demonstrate the potential of vdW-1D crystal V2Se9 as a new nanomaterial for ultranarrow (sub-3-nm width) optoelectronic devices with high electron mobility.

scholarly journals Deformation Potentials: Towards a Systematic Way beyond the Atomic Fragment Approach in Orbital-Free Density Functional Theory

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1539
Author(s):  
Kati Finzel
Keyword(s):  
Density Functional Theory ◽  
Bond Length ◽  
Density Functional ◽  
Present Model ◽  
Deformation Potential ◽  
Functional Theory ◽  
Pauli Potential ◽  
Quantum Numbers ◽  
Length Contraction ◽  
Orbital Free

This work presents a method to move beyond the recently introduced atomic fragment approximation. Like the bare atomic fragment approach, the new method is an ab initio, parameter-free, orbital-free implementation of density functional theory based on the bifunctional formalism that treats the potential and the electron density as two separate variables, and provides access to the Kohn–Sham Pauli kinetic energy for an appropriately chosen Pauli potential. In the present ansatz, the molecular Pauli potential is approximated by the sum of the bare atomic fragment approach, and a so-called deformation potential that takes the interaction between the atoms into account. It is shown that this model can reproduce the bond-length contraction due to multiple bonding within the list of second-row homonuclear dimers. The present model only relies on the electron densities of the participating atoms, which themselves are represented by a simple monopole expansion. Thus, the bond-length contraction can be rationalized without referring to the angular quantum numbers of the participating atoms.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory

Associating fluids with four bonding sites against a hard wall: density functional theory

1997 ◽  
Vol 90 (5) ◽  
pp. 759-771 ◽  
Author(s):  
CHAD SEGURA ◽  
WALTER CHAPMAN ◽  
KESHAWA SHUKLA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hard Wall ◽  
Associating Fluids ◽  
Functional Theory
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