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.

Mechanics of free-standing inorganic and molecular 2D materials

Nanoscale ◽  
2021 ◽  
Author(s):  
Xianghui Zhang ◽  
Andre Beyer
Keyword(s):  
Recent Progress ◽  
Mechanical Characterization ◽  
2D Materials ◽  
Two Dimensional ◽  
Free Standing ◽  
Inorganic As

The discovery of graphene has triggered a great interest in inorganic as well as molecular two-dimensional (2D) materials. In this review, we summarize recent progress in the mechanical characterization of...

Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations

2021 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Masoud Shahrokhi ◽  
Xiaoying Zhuang ◽  
Alexander V. Shapeev ◽  
Timon Rabczuk
Keyword(s):  
First Principles ◽  
Thermal Transport ◽  
2D Materials ◽  
Layered Materials ◽  
Photocatalytic Properties ◽  
Two Dimensional ◽  
First Principles Calculations

In the latest experimental advances in the field of two-dimensional (2D) materials, penta-PdPS and penta-PdPSe layered materials have been fabricated. In this work, we conduct first-principles calculations to explore the...

Hydrogenation as a source of superconductivity in two-dimensional TiB2

2021 ◽  
pp. 2150057
Author(s):  
Hui Wang ◽  
Chen Pan ◽  
Sheng-Yan Wang ◽  
Hong Jiang ◽  
Yin-Chang Zhao ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Vibration Frequency ◽  
First Principles ◽  
Density Functional ◽  
Tensile Strain ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Density Functional Perturbation Theory ◽  
Potential Applications

Using first-principles calculations based on density functional perturbation theory, we demonstrate hydrogenation-induced superconductivity in monolayer TiB2H. Hydrogen adatoms destroy the Dirac state of monolayer TiB2 and monolayer TiB2H has a high vibration frequency. Monolayer TiB2H is a phonon-mediated superconductor. Monolayer TiB2H has a predicted [Formula: see text] of 8[Formula: see text]K, which further increases under external tensile strain. Thus, this study extends our understanding of superconductivity in two-dimensional (2D) materials and its potential applications.

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.

Effects of biaxial tensile strain on the first-principles-driven thermal conductivity of buckled arsenene and phosphorene

2018 ◽  
Vol 20 (43) ◽  
pp. 27611-27620 ◽  
Author(s):  
Armin Taheri ◽  
Carlos Da Silva ◽  
Cristina H. Amon
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Tensile Strain ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Study ◽  
Biaxial Tensile ◽  
Biaxial Tensile Strain ◽  
Phonon Properties

A first-principles study is conducted to investigate the effect of biaxial tensile strain on phonon properties and thermal conductivity of buckled phosphorene and arsenene, novel two-dimensional (2D) materials of group-VA.

scholarly journals Optical characterizations of two-dimensional materials using nonlinear optical microscopies of CARS, TPEF, and SHG

Nanophotonics ◽  
2018 ◽  
Vol 7 (5) ◽  
pp. 873-881 ◽  
Author(s):  
Rui Li ◽  
Yajun Zhang ◽  
Xuefeng Xu ◽  
Yi Zhou ◽  
Maodu Chen ◽  
...  
Keyword(s):  
Nonlinear Optical ◽  
Second Harmonic ◽  
2D Materials ◽  
Two Dimensional ◽  
Raman Scattering Spectroscopy ◽  
Two Photon ◽  
Photon Excitation ◽  
Two Dimensional Materials ◽  
Anti Stokes

AbstractIn this paper, we employ the nonlinear optical microscopies of coherent anti-Stokes Raman scattering spectroscopy, two-photon excitation fluorescence, and second harmonic generation to characterize the properties of two-dimensional (2D) materials. With these nonlinear optical microscopy methods, we can not only clearly observe the surface topography of 2D materials but also reveal the quality of 2D materials. These nonlinear optical microscopies offer great potential for characterization of the properties of 2D materials.

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.

High mobility and enhanced photoelectric performance in two-dimensional ternary compounds NaCuX (X=S, Se, and Te)

2020 ◽  
Author(s):  
Heming Li ◽  
Xinxin Jiang ◽  
Xuhui Xu ◽  
Ge Xu ◽  
Dongmei Li ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
2D Materials ◽  
High Mobility ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Ternary Compounds ◽  
Photoelectric Performance ◽  
Thin Structure

Two-dimensional (2D) materials have attracted great interests in the field of optoelectronics in recent years due to their atomically thin structure and various electronic properties. Based on the first-principles calculations...

Interaction of Pyrene Ligands with Neat and Defective Two Dimensional ZnO: A First Principles Study

MRS Advances ◽  
2017 ◽  
Vol 2 (49) ◽  
pp. 2799-2805
Author(s):  
Velappa Jayaraman Surya ◽  
Yuvaraj Sivalingam ◽  
Velappa Jayaraman Sowmya ◽  
Palani Elumalai ◽  
Gabriele Magna ◽  
...  
Keyword(s):  
Zinc Oxide ◽  
Band Gap ◽  
Research Group ◽  
First Principles ◽  
2D Materials ◽  
Zno Nanorods ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Comb Structure ◽  
Finite Band

ABSTRACTMany heterogeneous and flat two dimensional (2D) materials with finite band gap have been researched for its suitability in exotic applications. For instance, zinc oxide (ZnO) with honey comb structure has optimum band gap that makes it eligible for opto-electronic applications. Recently, our research group have found that pyrene based tetratopic ligands (PTL) are suitable for functionalizing ZnO nanorods. In this study, neat and defective 2D ZnO layer is functionalized with different pyrene based ligands with various functional groups. First principles calculations are done and the degree of affinity of pyrene ligands towards neat and defective ZnO sheets is compared.

Prediction of spin–orbital coupling effects on the electronic structure of two dimensional van der Waals heterostructures

2015 ◽  
Vol 17 (46) ◽  
pp. 31253-31259 ◽  
Author(s):  
Baiqing You ◽  
Xiaocha Wang ◽  
Wenbo Mi
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
2D Materials ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Coupling Effects ◽  
Van Der Waals Heterostructures ◽  
Spin Orbital ◽  
First Principles Study ◽  
Spin Orbital Coupling

We report a first-principles study on the electronic structure of van der Waals (vdW) heterostructures consisting of two dimensional (2D) materials.

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