Threshold Ion Energies for Creating Defects in 2D Materials from First-Principles Calculations: Chemical Interactions Are Important

2022 ◽  
pp. 514-519
Author(s):  
Silvan Kretschmer ◽  
Sadegh Ghaderzadeh ◽  
Stefan Facsko ◽  
Arkady V. Krasheninnikov
Keyword(s):  
First Principles ◽  
2D Materials ◽  
First Principles Calculations ◽  
Chemical Interactions ◽  
Ion Energies

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

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...

Tuning intrinsic ferromagnetic and anisotropic properties of the Janus VSeS monolayer

2020 ◽  
Vol 8 (38) ◽  
pp. 13286-13296
Author(s):  
Mahsa Abdollahi ◽  
Meysam Bagheri Tagani
Keyword(s):  
Magnetic Properties ◽  
Curie Temperature ◽  
First Principles ◽  
2D Materials ◽  
High Curie Temperature ◽  
First Principles Calculations ◽  
Ferromagnetic Properties ◽  
Anisotropic Properties ◽  
Electronic And Magnetic Properties ◽  
New Class

Motivated by the intrinsic ferromagnetic properties and high Curie temperature of V-based Janus dichalcogenide monolayers as a new class of 2D materials, we investigated the structural, electronic and magnetic properties of the Janus VSeS monolayer by first-principles calculations.

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.

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.

scholarly journals Coverage-dependent magnetic and electronic properties of graphene with Co adatoms

2021 ◽  
pp. 2150165
Author(s):  
Min Gao ◽  
Jun Hu
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Dirac Point ◽  
2D Materials ◽  
Anomalous Hall Effect ◽  
Spin Moment ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Spin Polarized ◽  
Topological States

Decorating two-dimensional (2D) materials with transition-metal adatoms is an effective way to bring about new physical properties that are intriguing for applications in electronics and spintronics devices. Here, we systematically studied the coverage-dependent magnetic and electronic properties of graphene decorated by Co adatoms, based on first-principles calculations. We found that if the Co coverage is larger than 1/3[Formula: see text]ML, the Co atoms will aggregate to form a Co monolayer and then a van der Waals bilayer system between the Co monolayer and graphene forms. When the Co coverage is [Formula: see text][Formula: see text]ML, the Co adatom is spin-polarized with spin moment varying from 1.1 to 1.4[Formula: see text][Formula: see text]. The [Formula: see text] and [Formula: see text] orbitals of Co hybridize significantly with the [Formula: see text] bands of graphene, which generates a series of new bands in the energy range from [Formula: see text][Formula: see text]eV to 1[Formula: see text]eV with respect to the Dirac point of graphene. In most cases, the new bands near the Fermi level lead to topological states characterized by the quantum anomalous Hall effect.

scholarly journals Structural properties and strain engineering of a BeB2 monolayer from first-principles

RSC Advances ◽  
2017 ◽  
Vol 7 (61) ◽  
pp. 38410-38414 ◽  
Author(s):  
Fanhao Jia ◽  
Yuting Qi ◽  
Shunbo Hu ◽  
Tao Hu ◽  
Musen Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structural Properties ◽  
First Principles ◽  
Structure Prediction ◽  
2D Materials ◽  
Strain Engineering ◽  
Strain Effect ◽  
Crystal Structure Prediction ◽  
First Principles Calculations

Using crystal structure prediction and first-principles calculations, we investigated new phases of BeB2 monolayers and discussed their structural, electronic and strain effect properties of such boron-based 2D materials.

First-Principles Calculations of Phase Stability for High Temperature Intermetallics

1990 ◽  
Vol 213 ◽  
Author(s):  
J.D. Becker ◽  
J.M. Sanchez ◽  
J.K. Tien
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Configurational Entropy ◽  
Cluster Variation Method ◽  
Binding Energies ◽  
Variation Method ◽  
First Principles Calculations ◽  
Chemical Interactions ◽  
Volume Relaxation ◽  
Dependent Pair

ABSTRACTTotal energy electronic structure calculations are performed for the elements and selected binary ordered compounds of the ternary system Nb-Ru-Zr. These calculations provide binding energies, atomic volumes, bulk moduli, Debye temperatures, and Grüneiesen constants for the selected structures and compounds. Volume dependent pair and many-body chemical interactions are also obtained from the total energy results which, in turn, are used to study partially ordered alloys at finite temperatures. The stability of all the binary intermetallic compounds experimentally observed at low temperatures is correctly predicted by the first-principles calculations. The solid state portion of the Nb-Ru binary phase diagram is calculated using the chemical interactions obtained from the total energy calculations, a Debye-Grüneisen model for the vibrational free energy and the cluster variation method (CVM) for the configurational entropy with a local volume relaxation scheme. The calculations reproduce the experimentally observed ordering temperature of the NbRu3 intermetallic to within 2%.

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