First-principles characterization of two-dimensional (CH3(CH2)3NH3)2(CH3NH3)n−1GenI3n+1 perovskite

2018 ◽  
Vol 6 (47) ◽  
pp. 24389-24396 ◽  
Author(s):  
Liyuan Wu ◽  
Pengfei Lu ◽  
Yuheng Li ◽  
Yan Sun ◽  
Joseph Wong ◽  
...  
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
Hybrid Perovskite ◽  
Optoelectronic Applications

A novel two-dimensional Ge-based hybrid perovskite is proposed for potential optoelectronic applications.

Energetics of AlN Epitaxial Wetting Layers on SiC (0001)

1996 ◽  
Vol 449 ◽  
Author(s):  
R. Di Felice ◽  
J. E. Northrup ◽  
J. Neugebauer
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Layer Growth ◽  
Layer By Layer ◽  
Two Dimensional ◽  
Charge Accumulation ◽  
Wetting Layer ◽  
Interface Charge ◽  
Wetting Layers

ABSTRACTWe present a first-principles characterization of the initial stages of formation of AlN films on c-plane SiC substrates. Studying the competition between two-dimensional films and three-dimensional islands as a function of Al and N abundances, we find that a two-dimensional film can wet the surface in N-rich conditions. Ordered layer-by-layer growth can proceed to some extent on this wetting layer, and is improved by the formation of an atomically mixed interface which eliminates interface charge accumulation. Our results indicate that the stable AlN films grow in the (0001) orientation on the Si-terminated SiC(0001) substrate.

Design and characterization of novel polymorphs of single-layered tin-sulfide for direction-dependent thermoelectric applications using first-principles approaches

2019 ◽  
Vol 21 (8) ◽  
pp. 4624-4632 ◽  
Author(s):  
Bakhtiar Ul Haq ◽  
S. AlFaify ◽  
A. Laref
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Cutting Edge ◽  
Tin Sulfide ◽  
Two Dimensional ◽  
Computational Approaches

Advanced computational approaches have made the design and characterization of novel two-dimensional (2D) materials possible for applications in cutting-edge technologies.

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.

Characterization of compounds in crude oils by gas purge micro-syringe extraction coupled to comprehensive two-dimensional gas chromatography

2014 ◽  
Vol 32 (10) ◽  
pp. 1144
Author(s):  
Ting TONG ◽  
Wanfeng ZHANG ◽  
Donghao LI ◽  
Jinhua ZHAO ◽  
Zhenyang CHANG ◽  
...  
Keyword(s):  
Gas Chromatography ◽  
Crude Oils ◽  
Two Dimensional ◽  
Gas Purge

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
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