Novel Two-Dimensional Tetrahexagonal Boron Nitride with Sizable Bandgap and Sign-Tunable Poisson’s Ratio

Nanoscale ◽  
2021 ◽  
Author(s):  
Mehmet Emin Kilic ◽  
Kwang-Ryeol Lee
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Poisson’S Ratio ◽  
Poisson's Ratio ◽  
Two Dimensional ◽  
First Principles Calculations

By performing first-principles calculations, a new two-dimensional (2D) boron nitride (th-BN) with perfectly ordered arrangements of tetragonal and hexagonal rings is predicted to be energetically, dynamically, thermally, and mechanically stable....

Theoretical discovery of novel two-dimensional VA-N binary compounds with auxiticity

2018 ◽  
Vol 20 (34) ◽  
pp. 22027-22037 ◽  
Author(s):  
Wen-Zhi Xiao ◽  
Gang Xiao ◽  
Qing-Yan Rong ◽  
Ling-Ling Wang
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Poisson’S Ratio ◽  
Poisson's Ratio ◽  
Negative Poisson’S Ratio ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Negative Poisson's Ratio ◽  
Binary Compounds ◽  
Theoretical Discovery

Novel two-dimensional VA-nitride binary compounds with a large negative Poisson's ratio and a suitable band-gap are predicted based on first-principles calculations.

Designing two Dimensional Dodecagonal Boron Nitride

CrystEngComm ◽  
2022 ◽  
Author(s):  
Hajime Suzuki ◽  
Itsuki Miyazato ◽  
Tanveer Hussain ◽  
Fatih Ersan ◽  
Satoshi Maeda ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

Two-dimensional dodecagonal boron nitride is designed via first principles calculations. Calculations unveil that the proposed two-dimensional dodecagonal boron nitride is energetically stable and less dense than what is observed with...

First-Principles Study of the Elastic Properties of Hexagonal Phase ScAx (A=H, He)

2013 ◽  
Vol 690-693 ◽  
pp. 1723-1727
Author(s):  
Kai Min Fan ◽  
Li Yang ◽  
Jing Tang ◽  
Qing Qiang Sun ◽  
Xiao Tao Zu
Keyword(s):  
Elastic Modulus ◽  
Shear Modulus ◽  
Bulk Modulus ◽  
First Principles ◽  
Poisson’S Ratio ◽  
Hexagonal Phase ◽  
Poisson's Ratio ◽  
First Principles Calculations ◽  
Charge Densities ◽  
Change Mechanism

First-principles calculations are performed to investigate the Young’s modulus, bulk modulus, shear modulus and Poisson’s ratio of hexagonal phase ScAx(A=H, He), where x=0, 0.0313, 0.125 and 0.25, represent the ratio of interstitial atoms A (A=H, He) to Sc atoms. The influences of hydrogen concentrations and helium concentrations on elastic modulus and Poisson’s ratio of ScAx(A=H, He) have been studied. The results indicate that hydrogen and helium have different effects on the elastic modulus of hexagonal phase scandium. The change mechanism of the Poisson’s ratio with the variation of the x ranging from 0 to 0.25 has also been studied in hexagonal phase ScAx(A=H, He). In addition, the changes in the charge densities of ScAxdue to the presence of hydrogen and helium have been calculated.

Poisson’s ratio in the all-inorganic perovskite monolayers

2020 ◽  
pp. 2150002
Author(s):  
Kaijun Liu ◽  
Weihao Zeng ◽  
Danyang Liu ◽  
Ruge Quhe
Keyword(s):  
Bond Length ◽  
First Principles ◽  
Poisson’S Ratio ◽  
Rotation Angle ◽  
Bond Angle ◽  
Poisson's Ratio ◽  
First Principles Calculations ◽  
Plane Anisotropy ◽  
Poisson's Ratios ◽  
Poisson’S Ratios

Poisson’s ratios of two-dimensional (2D) all-inorganic perovskites Cs2PbX4 (X = Cl, Br, I) have been calculated by the first-principles calculations. The contribution of each geometric parameter (bond length [Formula: see text], bond angle [Formula: see text], rotation angle [Formula: see text], and tilt angle [Formula: see text]) to Poisson’s ratio is obtained analytically. Through a comprehensive analysis of the geometric deformations of the perovskite under the uniaxial strain, we find that Poisson’s ratios of the perovskites are sensitive to the change of the bond length [Formula: see text] and the bond angle [Formula: see text]. In addition, the value of the bond angle [Formula: see text] in the strain-free structure mainly determines the high in-plane anisotropy of Poisson’s ratios in Cs2PbX4.

Structural, Mechanical and Electronic Properties of o-BC6N

2019 ◽  
Vol 74 (11) ◽  
pp. 1037-1042
Author(s):  
Ruijiao Jiang ◽  
Jianguo Zhang ◽  
Qun Wei ◽  
Minhua Xue
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Shear Modulus ◽  
Electronic Properties ◽  
First Principles ◽  
Poisson’S Ratio ◽  
Structure Study ◽  
Poisson's Ratio ◽  
First Principles Calculations ◽  
Large Anisotropy

AbstractThe mechanical and electronic properties of o-BC6N are studied by using first-principles calculations. The anisotropy studies of Young’s modulus, shear modulus and Poisson’s ratio show that o-BC6N exhibits a large anisotropy. Electronic structure study shows that o-BC6N presents metallicity under the conditions of zero and high pressure.

scholarly journals First-principles calculations of mechanical and thermodynamic properties of tungsten-based alloy

2019 ◽  
Vol 8 (1) ◽  
pp. 258-265 ◽  
Author(s):  
Heng Li ◽  
Xin Zhang ◽  
Qijun Liu ◽  
Yangyang Liu ◽  
Haifeng Liu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Mechanical Strength ◽  
Elastic Constants ◽  
Vickers Hardness ◽  
First Principles ◽  
Poisson’S Ratio ◽  
Scientific Data ◽  
Poisson's Ratio ◽  
First Principles Calculations ◽  
Cauchy Pressure

Abstract The structural, mechanical and thermodynamic properties of tungsten-based alloys, including W0.5Ti0.5,W0.67Zr0.33,W0.666Ti0.1667Zr0.1667,W0.67Hf0.33 and W0.666Ti0.1667Hf0.1667, have been investigated in this paper by first-principles calculations based on density functional theory (DFT). The calculated elastic constants and mechanical stability criteria of cubic crystals indicated that all of these cubic alloys are mechanical stable. The mechanical properties, including bulk modulus (B), shear modulus (G), Young’s modulus(E), ratio B/G, Poisson’s ratio, Cauchy pressure and Vickers hardness are derived from the elastic constants Cij. According to calculated elastic modulus and Vickers hardness, the W0.666Ti0.1667Hf0.1667 alloy has the greatest mechanical strength. The Vickers hardness of these cubic alloys rank as follows: W0.666Ti0.1667Hf0.1667 > W0.67Zr0.33 > W0.666Ti0.1667Zr0.1667 > W0.5Ti0.5 > W0.67Hf0.33. Moreover, calculated ratio B/G, Poisson’s ratio, Cauchy pressure indicated that the ductility of W0.666Ti0.1667Hf0.1667 alloy is the worst among these alloys. The ductility of these cubic alloys rank as follows: W0.67Hf0.33 > W0.5 Ti0.5 > W0.67Zr0.33 > W0.666Ti0.1667Zr0.1667 > W0.666Ti0.1667Hf0.1667. What is noteworthy is that both mechanical strength and ductility of W0.666Ti0.1667Hf0.1667 are greater than pure W. Finally, Debye temperature, melting point and thermal conductivity have been predicted through empirical formulas. All these results will provide scientific data for the study on new product development of electrode materials.

Correction: Novel two-dimensional tetrahexagonal boron nitride with a sizable band gap and a sign-tunable Poisson's ratio

Nanoscale ◽  
2021 ◽  
Author(s):  
Mehmet Emin Kilic ◽  
Kwang-Ryeol Lee
Keyword(s):  
Boron Nitride ◽  
Band Gap ◽  
Poisson’S Ratio ◽  
Poisson's Ratio ◽  
Two Dimensional

Correction for ‘Novel two-dimensional tetrahexagonal boron nitride with a sizable band gap and a sign-tunable Poisson's ratio’ by Mehmet Emin Kilic et al., Nanoscale, 2021, 13, 9303–9314, DOI: 10.1039/D1NR00734C.

Structural stability and electronic properties of an octagonal allotrope of two dimensional boron nitride

2017 ◽  
Vol 46 (13) ◽  
pp. 4259-4264 ◽  
Author(s):  
Lauren Takahashi ◽  
Keisuke Takahashi
Keyword(s):  
Boron Nitride ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

An octagonal allotrope of two dimensional boron nitride is explored through first principles calculations.

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

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.

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

Nanoscale ◽  
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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