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.

scholarly journals LaPtSb: a half-Heusler compound with high thermoelectric performance

2016 ◽  
Vol 18 (27) ◽  
pp. 17912-17916 ◽  
Author(s):  
Q. Y. Xue ◽  
H. J. Liu ◽  
D. D. Fan ◽  
L. Cheng ◽  
B. Y. Zhao ◽  
...  
Keyword(s):  
Transport Properties ◽  
Potential Theory ◽  
First Principles ◽  
Thermoelectric Performance ◽  
Deformation Potential ◽  
First Principles Calculations ◽  
Heusler Compound ◽  
Deformation Potential Theory

The electronic and transport properties of the half-Heusler compound LaPtSb are investigated by performing first-principles calculations combined with semi-classical Boltzmann theory and deformation potential theory.

Thermoelectric properties of organic charge transfer salts from first-principle investigations: Role of molecular packing and triiodide anions

2022 ◽  
Author(s):  
Yishan Wang ◽  
Meng Zhao ◽  
Hu Zhao ◽  
Shuzhou Li ◽  
Jia Zhu ◽  
...  
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Transport Theory ◽  
Deformation Potential ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Charge Transfer Salts ◽  
Deformation Potential Theory

The potency of charge transfer (CT) salts in thermoelectric (TE) applications based on (5-CNB-EDT-TTF)4I3 is systematically explored by first-principles calculations combined with Boltzmann transport theory and deformation potential theory, focusing...

Effects of n-Type Dopants on Electronic Properties in 4H-SiC

2015 ◽  
Vol 645-646 ◽  
pp. 325-329
Author(s):  
Jin Long Tang ◽  
Jun Nan Zhong ◽  
Cai Wen
Keyword(s):  
Band Structure ◽  
Fermi Level ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Of States ◽  
First Principles ◽  
Electronic Structures ◽  
Doping Concentration ◽  
Impurity Level ◽  
First Principles Calculations

Based on first-principles calculations, we have investigated atomic and electronic structures of 4H-SiC crystal doped by N, P and As elements as n-type dopants. We have obtained the bond lengths of the optimization system, as well as the impurity levels, the band structure and the density of states. The results show that the higher impurity level above the Fermi level is observed when 4H-SiC doped by N with concentration as 6.25% in these dopants, and the band gap of 4H-SiC decreases while the doping concentration or the atomic number of dopant increases.

scholarly journals A first-principle study on the electronic properties of substitutionally Cu (I, II)-doped LiNbO3

2018 ◽  
Vol 08 (01) ◽  
pp. 1820002 ◽  
Author(s):  
Xiaobin Liu ◽  
Wenxiu Que ◽  
Yucheng He ◽  
Huanfu Zhou
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Density Of State ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Small Band

The electronic properties of Cu-doped lithium niobate (LiNbO3) systems are investigated by first-principles calculations. In this work, we focus on substitutionally Cu[Formula: see text]Li-doped LiNbO3 system with cuprous and cupric doping, which corresponds to the Li[Formula: see text]Cu[Formula: see text]NbO3 and Li[Formula: see text]Cu[Formula: see text]NbO3 [abbreviated as (Li, Cu I)NbO3 and (Li, Cu II)NbO3]. The density functional theory (DFT) calculations show that the electronic property of LiNbO3 is completely different from (Li, Cu I)NbO3 and (Li, Cu II)NbO3. The calculated band structure and density of state (DOS) of (Li, Cu I)NbO3 show a small band gap of 1.34[Formula: see text]eV and the top of valance band (VB) is completely composed of a doping energy level originating from Cu 3d filled orbital. However, the calculated band structure and DOS of (Li, Cu II)NbO3 show a relatively large band gap of 2.22[Formula: see text]eV and the top of VB is mainly composed of Cu 3d unfilled orbital and O 2p orbital.

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.

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.

Structural, elastic and electronic properties of new superhard orthorhombic C28

2019 ◽  
Vol 33 (20) ◽  
pp. 1950227
Author(s):  
Rui Zhang ◽  
Qun Wei ◽  
Bing Wei ◽  
Ruike Yang ◽  
Ke Cheng ◽  
...  
Keyword(s):  
Band Structure ◽  
Electronic Properties ◽  
Vickers Hardness ◽  
First Principles ◽  
Superhard Material ◽  
Mechanical Stability ◽  
Elastic Anisotropy ◽  
First Principles Calculations ◽  
Stability Criteria ◽  
Imaginary Frequency

The structural, mechanical and electronic properties of recently reported superhard material C[Formula: see text] are studied by first-principles calculations. The unit cell of C[Formula: see text] is composed of 28 carbon atoms and all sp3 hybridized bonds. From 0 GPa to 100 GPa, C[Formula: see text] satisfies the mechanical stability criteria and the phonon spectrum of C[Formula: see text] has no imaginary frequency, which means that C[Formula: see text] is mechanically and dynamically stable. The results of hardness calculated show that C[Formula: see text] is a potential superhard material with the Vickers hardness of 84.0 GPa. By analyzing the elastic anisotropy, we found that elastic anisotropy of C[Formula: see text] increases with pressure. The calculations of band structure demonstrates that C[Formula: see text] is an indirect bandgap semiconductor with the gap of 4.406 eV. These analyses demonstrate C[Formula: see text] is a superhard semiconductor material.

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.

The mechanical and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds: First-principles calculations

2021 ◽  
Vol 606 ◽  
pp. 412825
Author(s):  
Wei-Hong Liu ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
Qi-Jun Liu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations
Sign in / Sign up

Export Citation Format

Share Document