Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation Protocol

2015 ◽  
Vol 11 (8) ◽  
pp. 3755-3771 ◽  
Author(s):  
Artur Nenov ◽  
Shaul Mukamel ◽  
Marco Garavelli ◽  
Ivan Rivalta
Keyword(s):  
First Principles ◽  
Electronic Spectroscopy ◽  
Two Dimensional ◽  
Simulation Protocol

First-Principles Evaluation of the Potential of Borophene as a Monolayer Transparent Conductor

2017 ◽  
Author(s):  
Lyudmyla Adamska ◽  
Sridhar Sadasivam ◽  
Jonathan J. Foley ◽  
Pierre Darancet ◽  
Sahar Sharifzadeh
Keyword(s):  
First Principles ◽  
Density Functional ◽  
State Of The Art ◽  
Transparent Electrode ◽  
Visible Range ◽  
Two Dimensional ◽  
Transparent Conductor ◽  
Many Body ◽  
Functional Theory ◽  
Many Body Perturbation Theory

Two-dimensional boron is promising as a tunable monolayer metal for nano-optoelectronics. We study the optoelectronic properties of two likely allotropes of two-dimensional boron using first-principles density functional theory and many-body perturbation theory. We find that both systems are anisotropic metals, with strong energy- and thickness-dependent optical transparency and a weak (<1%) absorbance in the visible range. Additionally, using state-of-the-art methods for the description of the electron-phonon and electron-electron interactions, we show that the electrical conductivity is limited by electron-phonon interactions. Our results indicate that both structures are suitable as a transparent electrode.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

scholarly journals Dipole-induced Ohmic contacts between monolayer Janus MoSSe and bulk metals

2021 ◽  
Vol 5 (1) ◽  
Author(s):  
Ning Zhao ◽  
Udo Schwingenschlögl
Keyword(s):  
First Principles ◽  
Ohmic Contacts ◽  
Electrode Materials ◽  
Electronic Device ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Fermi Level Pinning ◽  
Common Electrode ◽  
Two Sides ◽  
Metallic Electrodes

AbstractUtilizing a two-dimensional material in an electronic device as channel layer inevitably involves the formation of contacts with metallic electrodes. As these contacts can dramatically affect the behavior of the device, we study the electronic properties of monolayer Janus MoSSe in contact with different metallic electrodes by first-principles calculations, focusing on the differences in the characteristics of contacts with the two sides of MoSSe. In particular, we demonstrate that the Fermi level pinning is different for the two sides of MoSSe, with the magnitude resembling that of MoS2 or MoSe2, while both sides can form Ohmic contacts with common electrode materials without any further adaptation, which is an outstanding advantage over MoS2 and MoSe2.

scholarly journals Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response

Nanoscale ◽  
2021 ◽  
Author(s):  
Sergio Bravo ◽  
M. Pacheco ◽  
V. Nuñez ◽  
J. D. Correa ◽  
Leonor Chico
Keyword(s):  
First Principles ◽  
Optical Response ◽  
Symmetry Analysis ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Nodal Lines

A symmetry analysis combined with first-principles calculations of two-dimensional pentagonal materials (PdSeTe, PdSeS, InP5 and GeBi2) based on the Cairo tiling reveal nontrivial spin textures, nodal lines and Weyl points.

First-principles investigation of two-dimensional 1T−TiO2

2020 ◽  
Vol 4 (9) ◽  
Author(s):  
Inseo Kim ◽  
Gyeongseo Lee ◽  
Minseok Choi
Keyword(s):  
First Principles ◽  
Two Dimensional

Small Polarons in Two-Dimensional Pnictogens: A First-Principles Study

2021 ◽  
pp. 4674-4680
Author(s):  
Vasilii Vasilchenko ◽  
Sergey Levchenko ◽  
Vasili Perebeinos ◽  
Andriy Zhugayevych
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Study ◽  
Small Polarons

scholarly journals First-Principles Prediction of Two-Dimensional B3C2P3 and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy Applications

2021 ◽  
pp. 3436-3442
Author(s):  
Andrey A. Kistanov ◽  
Stepan A. Shcherbinin ◽  
Svetlana V. Ustiuzhanina ◽  
Marko Huttula ◽  
Wei Cao ◽  
...  
Keyword(s):  
Renewable Energy ◽  
Structural Stability ◽  
First Principles ◽  
Two Dimensional ◽  
Energy Applications ◽  
Fundamental Properties

scholarly journals Switchable two-dimensional electrides: A first-principles study

2021 ◽  
Vol 103 (12) ◽  
Author(s):  
Xuhui Yang ◽  
Kevin Parrish ◽  
Yan-Ling Li ◽  
Baisheng Sa ◽  
Hongbing Zhan ◽  
...  
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Study
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