scholarly journals Two-Dimensional TeB Structures with Anisotropic Carrier Mobility and Tunable Bandgap

Molecules ◽  
2021 ◽  
Vol 26 (21) ◽  
pp. 6404
Author(s):  
Yukai Zhang ◽  
Xin Qu ◽  
Lihua Yang ◽  
Xin Zhong ◽  
Dandan Wang ◽  
...  
Keyword(s):  
Carrier Mobility ◽  
Density Functional ◽  
Hole Mobility ◽  
Two Dimensional ◽  
Thermal Stabilities ◽  
2D Semiconductors ◽  
Structure Search ◽  
Direct Band ◽  
High Carrier Mobility ◽  
Bandgap Semiconductors

Two-dimensional (2D) semiconductors with desirable bandgaps and high carrier mobility have great potential in electronic and optoelectronic applications. In this work, we proposed α-TeB and β-TeB monolayers using density functional theory (DFT) combined with the particle swarm-intelligent global structure search method. The high dynamical and thermal stabilities of two TeB structures indicate high feasibility for experimental synthesis. The electronic structure calculations show that the two structures are indirect bandgap semiconductors with bandgaps of 2.3 and 2.1 eV, respectively. The hole mobility of the β-TeB sheet is up to 6.90 × 102 cm2 V−1 s−1. By reconstructing the two structures, we identified two new horizontal and lateral heterostructures, and the lateral heterostructure presents a direct band gap, indicating more probable applications could be further explored for TeB sheets.

Penta-MX2 (M = Ni, Pd and Pt; X = P and As) monolayers: direct band-gap semiconductors with high carrier mobility

2019 ◽  
Vol 7 (12) ◽  
pp. 3569-3575 ◽  
Author(s):  
Shifeng Qian ◽  
Xiaowei Sheng ◽  
Xian Xu ◽  
Yuxiang Wu ◽  
Ning Lu ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Carrier Mobility ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Ring Network ◽  
Direct Band Gap ◽  
Direct Band ◽  
High Carrier Mobility ◽  
High Carrier

Two-dimensional binary MX2 (M = Ni, Pd and Pt; X = P and As) exhibiting a beautiful pentagonal ring network is discussed through first principles calculations.

Fibrous red phosphorene: a promising two-dimensional optoelectronic and photocatalytic material with a desirable band gap and high carrier mobility

2020 ◽  
Vol 22 (24) ◽  
pp. 13713-13720 ◽  
Author(s):  
Yi-Lin Lu ◽  
Shengjie Dong ◽  
Jiesen Li ◽  
Yuanqing Wu ◽  
Lu Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Carrier Mobility ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
High Carrier Mobility ◽  
High Carrier ◽  
Photocatalytic Material

By using density-functional theory, we have systematically investigated the structural stabilities, electronic structures, and optical properties of monolayer fibrous red phosphorene.

Two-dimensional carbon allotropes with tunable direct band gaps and high carrier mobility

2021 ◽  
Vol 537 ◽  
pp. 147885 ◽  
Author(s):  
Wei Zhang ◽  
Changchun Chai ◽  
Qingyang Fan ◽  
Yanxing Song ◽  
Yintang Yang
Keyword(s):  
Carrier Mobility ◽  
Band Gaps ◽  
Two Dimensional ◽  
Carbon Allotropes ◽  
Direct Band ◽  
High Carrier Mobility ◽  
High Carrier

Two-dimensional stanane: strain-tunable electronic structure, high carrier mobility, and pronounced light absorption

2016 ◽  
Vol 18 (21) ◽  
pp. 14638-14643 ◽  
Author(s):  
Xiuhong Liu ◽  
Yu Wang ◽  
Feng Li ◽  
Yafei Li
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Carrier Mobility ◽  
Density Functional ◽  
State Of The Art ◽  
Two Dimensional ◽  
Functional Theory ◽  
High Carrier Mobility ◽  
High Carrier

By means of state-of-the-art density functional theory (DFT) computations, we systematically studied the structural, electronic, and optical properties of a novel two dimensional material, namely stanane (SnH).

Copper(i) sulfide: a two-dimensional semiconductor with superior oxidation resistance and high carrier mobility

2019 ◽  
Vol 4 (1) ◽  
pp. 223-230 ◽  
Author(s):  
Yu Guo ◽  
Qisheng Wu ◽  
Yunhai Li ◽  
Ning Lu ◽  
Keke Mao ◽  
...  
Keyword(s):  
Band Gap ◽  
Oxidation Resistance ◽  
Carrier Mobility ◽  
Two Dimensional ◽  
Direct Band Gap ◽  
Direct Band ◽  
High Carrier Mobility ◽  
High Carrier

δ-Cu2S sheets are energetically favorable, and exhibit superior oxidation resistance, suitable direct band gap, and ultrahigh carrier mobility.

A graphene-like Mg3N2monolayer: high stability, desirable direct band gap and promising carrier mobility

2016 ◽  
Vol 18 (44) ◽  
pp. 30379-30384 ◽  
Author(s):  
Peng-Fei Liu ◽  
Liujiang Zhou ◽  
Thomas Frauenheim ◽  
Li-Ming Wu
Keyword(s):  
Band Gap ◽  
Carrier Mobility ◽  
High Stability ◽  
Two Dimensional ◽  
Direct Band Gap ◽  
Direct Band ◽  
High Carrier Mobility ◽  
High Carrier

A novel two-dimensional material, g-Mg3N2, exhibits an intrinsic direct band gap of 1.86 eV, outstanding stability (2000 K) and a high carrier mobility of up to 103cm2V−1s−1which is larger than that of MoS2and close to that of few-layer phosphorene.

scholarly journals Performance of SCAN Meta-GGA Functionals on Nonlinear Mechanics of Graphene-Like g-SiC

Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 120
Author(s):  
Qing Peng
Keyword(s):  
Mechanical Properties ◽  
Density Functional ◽  
Large Strains ◽  
Two Dimensional ◽  
Nonlinear Mechanics ◽  
Generalized Gradient ◽  
Mechanics Of Materials ◽  
Nonlinear Mechanical ◽  
Direct Band ◽  
Simulations And Modeling

Although meta-generalized-gradient approximations (meta-GGAs) are believed potentially the most accurate among the efficient first-principles calculations, the performance has not been accessed on the nonlinear mechanical properties of two-dimensional nanomaterials. Graphene, like two-dimensional silicon carbide g-SiC, has a wide direct band-gap with applications in high-power electronics and solar energy. Taken g-SiC as a paradigm, we have investigated the performance of meta-GGA functionals on the nonlinear mechanical properties under large strains, both compressive and tensile, along three deformation modes using Strongly Constrained and Appropriately Normed Semilocal Density Functional (SCAN) as an example. A close comparison suggests that the nonlinear mechanics predicted from SCAN are very similar to that of Perdew-Burke-Ernzerhof (PBE) formulated functional, a standard Density Functional Theory (DFT) functional. The improvement from SCAN calculation over PBE calculation is minor, despite the considerable increase of computing demand. This study could be helpful in selection of density functionals in simulations and modeling of mechanics of materials.

Auxetic, flexible, and strain-tunable two-dimensional th-AlN for photocatalytic visible light water splitting with anisotropic high carrier mobility

2021 ◽  
Vol 9 (14) ◽  
pp. 4971-4977
Author(s):  
Mehmet Emin Kilic ◽  
Kwang-Ryeol Lee
Keyword(s):  
Optical Properties ◽  
Visible Light ◽  
Water Splitting ◽  
Carrier Mobility ◽  
Two Dimensional ◽  
Light Water ◽  
Photocatalytic Water Splitting ◽  
Electronic And Optical Properties ◽  
High Carrier Mobility ◽  
High Carrier

Tetrahexagonal AlN: a novel two-dimensional family for photocatalytic water splitting with exceptional mechanical, electronic, and optical properties.

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