A first-principles comparative study of lithium, sodium, potassium and calcium storage in two-dimensional Mg2C

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.

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External uniaxial compressive strain induced built-in electric field in bilayer two-dimensional As2S3 for photocatalytic water splitting: A first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2020.147701 ◽

2021 ◽

Vol 535 ◽

pp. 147701 ◽

Cited By ~ 1

Author(s):

Xuefei Liu ◽

Bing Lv ◽

Zhao Ding ◽

Zijiang Luo

Keyword(s):

Electric Field ◽

Water Splitting ◽

First Principles ◽

Compressive Strain ◽

Two Dimensional ◽

Photocatalytic Water Splitting ◽

First Principles Study

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

Japanese Journal of Applied Physics ◽

10.7567/1347-4065/ab06b2 ◽

2019 ◽

Vol 58 (SC) ◽

pp. SCCB35 ◽

Cited By ~ 1

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

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

npj 2D Materials and Applications ◽

10.1038/s41699-021-00253-w ◽

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.

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

Nanoscale ◽

10.1039/d1nr00064k ◽

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.

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