High elastic moduli, controllable bandgap and extraordinary carrier mobility in single-layer diamond

2020 ◽  
Vol 8 (39) ◽  
pp. 13819-13826
Author(s):  
Ting Cheng ◽  
Zhongfan Liu ◽  
Zhirong Liu
Keyword(s):  
Mechanical Strength ◽  
Electronic Properties ◽  
First Principles ◽  
Carrier Mobility ◽  
Room Temperature ◽  
Elastic Moduli ◽  
Single Layer ◽  
First Principles Calculations ◽  
High Mechanical Strength ◽  
Direct Bandgap

Fluorinated single layer diamond is found by first-principles calculations to be a wide-direct bandgap material at the Γ-point, exhibiting a high mechanical strength, adjustable electronic properties and extraordinary carrier mobility at room temperature.

scholarly journals First-Principles Study on the Stabilities, Electronic and Optical Properties of GexSn1-xSe Alloys

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 876 ◽  
Author(s):  
Qi Qian ◽  
Lei Peng ◽  
Yu Cui ◽  
Liping Sun ◽  
Jinyan Du ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Future Application ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
The Future

We systematically study, by using first-principles calculations, stabilities, electronic properties, and optical properties of GexSn1-xSe alloy made of SnSe and GeSe monolayers with different Ge concentrations x = 0.0, 0.25, 0.5, 0.75, and 1.0. Our results show that the critical solubility temperature of the alloy is around 580 K. With the increase of Ge concentration, band gap of the alloy increases nonlinearly and ranges from 0.92 to 1.13 eV at the PBE level and 1.39 to 1.59 eV at the HSE06 level. When the Ge concentration x is more than 0.5, the alloy changes into a direct bandgap semiconductor; the band gap ranges from 1.06 to 1.13 eV at the PBE level and 1.50 to 1.59 eV at the HSE06 level, which falls within the range of the optimum band gap for solar cells. Further optical calculations verify that, through alloying, the optical properties can be improved by subtle controlling the compositions. Since GexSn1-xSe alloys with different compositions have been successfully fabricated in experiments, we hope these insights will contribute to the future application in optoelectronics.

Semiconducting two-dimensional group VA–VA haeckelite compounds with superior carrier mobility

2020 ◽  
Vol 22 (21) ◽  
pp. 12260-12266
Author(s):  
Xin-Yue Lin ◽  
Fan-Shun Meng ◽  
Qi-Chao Liu ◽  
Qi Xue ◽  
Hui Zhang
Keyword(s):  
First Principles ◽  
Carrier Mobility ◽  
Single Layer ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Dimensional Group ◽  
Binary Group

A series of two-dimensional (2D) single-layer binary group VA–VA crystals, where VA represents P, As, Sb and Bi, are explored by the first-principles calculations.

A phosphorene-like InP3 monolayer: structure, stability, and catalytic properties toward the hydrogen evolution reaction

2020 ◽  
Vol 8 (3) ◽  
pp. 1307-1314 ◽  
Author(s):  
Abdul Jalil ◽  
Zhiwen Zhuo ◽  
Zhongti Sun ◽  
Fang Wu ◽  
Chuan Wang ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Carrier Mobility ◽  
Catalytic Properties ◽  
Structure Stability ◽  
High Catalytic Activity ◽  
First Principles Calculations ◽  
Direct Bandgap

Phosphorene-like InP3 is reported with first-principles calculations, which is a direct-bandgap semiconductor with anisotropic carrier mobility and high catalytic activity toward the hydrogen evolution reaction.

Modulating the phase transition between metallic and semiconducting single-layer MoS2 and WS2 through size effects

2015 ◽  
Vol 17 (2) ◽  
pp. 1099-1105 ◽  
Author(s):  
Ziyu Hu ◽  
Shengli Zhang ◽  
Yan-Ning Zhang ◽  
Da Wang ◽  
Haibo Zeng ◽  
...  
Keyword(s):  
Phase Transition ◽  
Electronic Properties ◽  
First Principles ◽  
Size Effects ◽  
Single Layer ◽  
First Principles Calculations ◽  
Atomic Mechanism ◽  
Junction Structure

The first-principles calculations are performed to investigate the electronic properties and atomic mechanism of the single layer MoS2 or WS2 homo-junction structure.

scholarly journals Realization of a p–n junction in a single layer boron-phosphide

2015 ◽  
Vol 17 (19) ◽  
pp. 13013-13020 ◽  
Author(s):  
Deniz Çakır ◽  
Deniz Kecik ◽  
Hasan Sahin ◽  
Engin Durgun ◽  
Francois M. Peeters
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Mechanical Stability ◽  
Single Layer ◽  
First Principles Calculations ◽  
Promising Candidate ◽  
Boron Phosphide

First-principles calculations indicate that due to its mechanical stability and promising electronic properties, boron-phosphide monolayer would be a promising candidate for application in a p–n junction.

The Structural and Electronic Properties of the Zigzag GaN Nanoribbons: A First-Principles Study

2013 ◽  
Vol 700 ◽  
pp. 79-82
Author(s):  
Guo Xiang Chen ◽  
Dou Dou Wang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Energy Region ◽  
Single Layer ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Zigzag Edge ◽  
Minority Spin ◽  
Structural And Electronic Properties ◽  
Semiconductor Character

We have performed the first-principles calculations onto the structural and electronic properties of GaN nanoribbons with zigzag edge (ZGaNNRs). The results show that, the lowest unoccupied conduction band (LUCB) and the highest occupied valence band (HOVB) are always separated, representing a semiconductor character for the ZGaNNRs. In addition, the majority and minority spin bands are fully superposition and therefore the ZGaNNRs are non-magnetic. As the nanoribbons width increase, band gaps of ZGaNNRs decrease monotonically and become close to their asymptotic limit of a single layer of GaN sheet. It is found that the fewer coordination number will lead the most electrons to range in higher energy region of the occupancy state.

Enhanced carrier mobility and tunable electronic properties in α-tellurene monolayer via an α-tellurene and h-BN heterostructure

2020 ◽  
Vol 22 (11) ◽  
pp. 6434-6440 ◽  
Author(s):  
Xiaolin Cai ◽  
Xingtao Jia ◽  
Yujin Liu ◽  
Liwei Zhang ◽  
Weiyang Yu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Carrier Mobility ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory

Using first-principles calculations within density functional theory, we explore the electronic properties of the α-tellurene/h-BN (Te/BN) heterostructure.

scholarly journals Tuning Electronic Properties of the SiC-GeC Bilayer by External Electric Field: A First-Principles Study

Micromachines ◽  
2019 ◽  
Vol 10 (5) ◽  
pp. 309
Author(s):  
Min Luo ◽  
Bin Yu ◽  
Yu-e Xu
Keyword(s):  
Band Structure ◽  
Electric Field ◽  
Fermi Level ◽  
Electronic Properties ◽  
External Electric Field ◽  
Valence Band ◽  
Conduction Band ◽  
First Principles ◽  
First Principles Calculations ◽  
Direct Bandgap

First-principles calculations were used to investigate the electronic properties of the SiC/GeC nanosheet (the thickness was about 8 Å). With no electric field (E-field), the SiC/GeC nanosheet was shown to have a direct bandgap of 1.90 eV. In the band structure, the valence band of the SiC/GeC nanosheet was mainly made up of C-p, while the conduction band was mainly made up of C-p, Si-p, and Ge-p, respectively. Application of the E-field to the SiC/GeC nanosheet was found to facilitate modulation of the bandgap, regularly reducing it to zero, which was linked to the direction and strength of the E-field. The major bandgap modulation was attributed to the migration of C-p, Si-p, and Ge-p orbitals around the Fermi level. Our conclusions might give some theoretical guidance for the development and application of the SiC/GeC nanosheet.

Oxygen-induced degradation of the electronic properties of thin-layer InSe

2018 ◽  
Vol 20 (4) ◽  
pp. 2238-2250 ◽  
Author(s):  
Xin Wei ◽  
Chaofang Dong ◽  
Aoni Xu ◽  
Xiaogang Li ◽  
Digby D. Macdonald
Keyword(s):  
Band Structure ◽  
Thin Layer ◽  
Electronic Properties ◽  
Potential Theory ◽  
Structural Relaxation ◽  
First Principles ◽  
Carrier Mobility ◽  
Deformation Potential ◽  
First Principles Calculations ◽  
Deformation Potential Theory

The degradation of thin-layer InSe induced by O atoms was quantificationally studied by first-principles calculations and deformation potential theory from the aspects of structural relaxation, band structure, and carrier mobility.

Sign in / Sign up

Export Citation Format

Share Document