High-performance III–VI monolayer transistors for flexible devices

The mechanical properties of group III–VI monolayers and sub-10 nm scale device performance of corresponding MOSFETs have been investigated by using density functional theory calculations as well as ab initio quantum transport simulations.

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(Nbx, Zr1–x)4AlC3 MAX Phase Solid Solutions: Processing, Mechanical Properties, and Density Functional Theory Calculations

Inorganic Chemistry ◽

10.1021/acs.inorgchem.6b00484 ◽

2016 ◽

Vol 55 (11) ◽

pp. 5445-5452 ◽

Cited By ~ 36

Author(s):

Thomas Lapauw ◽

Darius Tytko ◽

Kim Vanmeensel ◽

Shuigen Huang ◽

Pyuck-Pa Choi ◽

...

Keyword(s):

Mechanical Properties ◽

Density Functional Theory ◽

Solid Solutions ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Max Phase ◽

Functional Theory

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A novel high performance nano chemosensor for copper (II) ion based on an ultrasound-assisted synthesized diphenylamine-based Schiff base: Design, fabrication and density functional theory calculations

Ultrasonics Sonochemistry ◽

10.1016/j.ultsonch.2017.09.054 ◽

2018 ◽

Vol 41 ◽

pp. 337-349 ◽

Cited By ~ 30

Author(s):

Zohreh Parsaee ◽

Pouya Haratipour ◽

Milad Janghorban Lariche ◽

Arash Vojood

Keyword(s):

Density Functional Theory ◽

Schiff Base ◽

High Performance ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Ultrasound Assisted ◽

Base Design

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Carbon nanotube functionalization as a route to enhancing the electrical and mechanical properties of Cu–CNT composites

Nanoscale ◽

10.1039/c8nr07521b ◽

2019 ◽

Vol 11 (1) ◽

pp. 145-157 ◽

Cited By ~ 16

Author(s):

Karolina Z. Milowska ◽

Marek Burda ◽

Lidia Wolanicka ◽

Paul D. Bristowe ◽

Krzysztof K. K. Koziol

Keyword(s):

Mechanical Properties ◽

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Nitrogen Doping ◽

Density Functional Theory Calculations ◽

Electrical Performance ◽

Functional Theory

Density functional theory calculations supported by sonication experiments show that nitrogen doping of CNTs can effectively improve adhesion between them and the Cu matrix, and hence the mechanical properties and most importantly the electrical performance of the composite.

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Nb effects on the structural and mechanical properties of TiAl alloy: Density-functional theory study

Journal of Materials Research ◽

10.1557/jmr.2009.0394 ◽

2009 ◽

Vol 24 (10) ◽

pp. 3165-3173 ◽

Cited By ~ 14

Author(s):

Yongli Liu ◽

Hong Li ◽

Shaoqing Wang ◽

Hengqiang Ye

Keyword(s):

Mechanical Properties ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Dislocation Nucleation ◽

Partial Density ◽

Strengthening Effect ◽

Functional Theory ◽

Nb Content ◽

Shearing Energy

Nb can improve the oxidation resistance of TiAl; however, the reported concomitant effects on the mechanical properties are controversial. Therefore, the effect of different Nb additions (0∼20.83 at.% Nb) on the lattice distortion as well as dislocation nucleation and mobility of TiAl were examined by density-functional theory calculations to solve the puzzle. The calculation of the formation energy and c/a ratio showed that Nb slightly decreases the phase stability and enhances the anisotropy. The variation of shearing energy barrier demonstrates an interesting staged strengthening effect of Nb on TiAl. Further analyses of the charge density difference and the partial density of states reveal that the physical origination is the electronic anisotropy, which is correlated with the Nb content and distribution.

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Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies

The Journal of Chemical Physics ◽

10.1063/1.4769078 ◽

2012 ◽

Vol 137 (24) ◽

pp. 244104 ◽

Cited By ~ 123

Author(s):

Miho Isegawa ◽

Roberto Peverati ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

High Performance ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Density Functionals ◽

Functional Theory ◽

Transition Energies ◽

Electronic Transition Energies ◽

Dependent Density

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Electronic structures, mechanical properties and defect formation energies of U3Si5 from density functional theory calculations

Progress in Nuclear Energy ◽

10.1016/j.pnucene.2019.03.045 ◽

2019 ◽

Vol 116 ◽

pp. 87-94 ◽

Cited By ~ 1

Author(s):

Xiaohong Zhang ◽

Jiajian Lang ◽

Qing Huang ◽

Timothy C. Germann ◽

Yingjie Qiao ◽

...

Keyword(s):

Mechanical Properties ◽

Density Functional Theory ◽

Electronic Structures ◽

Density Functional ◽

Defect Formation ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Formation Energies

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Mechanical properties and phase stability of monoborides using density functional theory calculations

Physical Review Materials ◽

10.1103/physrevmaterials.1.013601 ◽

2017 ◽

Vol 1 (1) ◽

Cited By ~ 3

Author(s):

Hyojung Kim ◽

Dallas R. Trinkle

Keyword(s):

Mechanical Properties ◽

Density Functional Theory ◽

Phase Stability ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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Single-Side Functionalized Graphene as Promising Cathode Catalysts in Nonaqueous Lithium-Oxygen Batteries

Nanoscale ◽

10.1039/d1nr03893a ◽

2021 ◽

Author(s):

Huilong Dong ◽

Cai Ning ◽

Gang Yang ◽

Hongmei Ji ◽

Youyong Li

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

High Performance ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functionalized Graphene ◽

Functional Theory ◽

Cathode Catalysts ◽

Single Side ◽

Lithium Oxygen Batteries

High-performance cathode catalysts are always desirable for nonaqueous lithium-oxygen (Li-O2) batteries. Using density functional theory calculations, the structural, electronic and magnetic properties of SSX-Gr with different C/X ratios are systematically...

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Anomalous doping effect in black phosphorene using first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c5cp01732g ◽

2015 ◽

Vol 17 (25) ◽

pp. 16351-16358 ◽

Cited By ~ 79

Author(s):

Weiyang Yu ◽

Zhili Zhu ◽

Chun-Yao Niu ◽

Chong Li ◽

Jun-Hyung Cho ◽

...

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Doping Effect ◽

First Principles Calculations ◽

Functional Theory ◽

Group Iii ◽

Black Phosphorene

Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements.

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