scholarly journals Band structure engineering of borophane by first principles calculations

RSC Advances ◽  
2017 ◽  
Vol 7 (75) ◽  
pp. 47746-47752 ◽  
Author(s):  
Zhi-Qiang Wang ◽  
Tie-Yu Lü ◽  
Hui-Qiong Wang ◽  
Yuan Ping Feng ◽  
Jin-Cheng Zheng
Keyword(s):  
Band Structure ◽  
Shear Strain ◽  
Band Gap ◽  
First Principles ◽  
First Principles Calculations ◽  
Structure Engineering

Applying shear strain is an effective approach to open the band gap for W- and C-borophane.

Band structure engineering of monolayer MoS2 on h-BN: first-principles calculations

2014 ◽  
Vol 47 (7) ◽  
pp. 075301 ◽  
Author(s):  
Zongyu Huang ◽  
Chaoyu He ◽  
Xiang Qi ◽  
Hong Yang ◽  
Wenliang Liu ◽  
...  
Keyword(s):  
Band Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Monolayer Mos2 ◽  
Structure Engineering

First-Principle Study of Effect of Strain on the Band Structure of Germanane Monolayer

2018 ◽  
Vol 787 ◽  
pp. 25-30
Author(s):  
Lei Liu ◽  
Yan Ju Ji ◽  
Yi Fan Liu
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Catalytic Properties ◽  
Significant Implication ◽  
First Principle ◽  
First Principles Calculations ◽  
Biaxial Strain ◽  
Functional Theory

The effect of strain on the band structure of the GeH monolayer has been investigated by first-principles calculations based on density functional theory. The results show that the change of the band gap under the zigzag strain, the armchair strain and the biaxial strain is nonlinear. The effect of the biaxial strain on the band gap is the most obvious. In addition, the changes of energy under the three kinds of strain are asymmetric and the biaxial strain make the energy change the most. This work has significant implication of strain to tune optical catalytic properties of GeH monolayer.

Polyimide Electronic Structural and Optical Properties from First Principles Calculations

2011 ◽  
Vol 694 ◽  
pp. 597-601
Author(s):  
Jia Qi Lin ◽  
Jing Leng ◽  
Ming Hui Xia ◽  
Jun Hui Shi ◽  
Qing Guo Chi
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Band Gap ◽  
First Principles ◽  
Energy Band ◽  
Spectral Characteristics ◽  
Energy Band Structure ◽  
First Principles Calculations ◽  
Structural And Optical Properties ◽  
The Relationship

The electronic structural and optical properties of Polyimide (PI) are studied by first principle method of density theory. It is shown that molecules orbit contribution of PI is derived from carbon 2p orbital and oxygen 2p orbital, respectively,and the band gap from the energy band structure is much smaller than that of the experimental value. It is also found that the band gap calculated from the absorption edge of absorption spectra is in agreement with the result of the energy band structure. Furthermore, the relationship between the formation of dielectric function peaks and other spectral characteristics is interpreted.

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.

Highly Sensitive Strain Sensor Using Dumbbell-Shape Graphene Nanoribbon

2017 ◽  
Author(s):  
Qinqiang Zhang ◽  
Meng Yang ◽  
Ken Suzuki ◽  
Hideo Miura
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
First Principles ◽  
Room Temperature ◽  
Electronic Band Structure ◽  
Strain Sensor ◽  
Uniaxial Strain ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Highly Sensitive

A nano-scale strip of graphene is known as graphene nano-ribbon (GNR). Previous studies have shown that the armchair-type GNR (aGNR) can open the electronic band gap at room temperature, and the band gap increases monotonically with the decrease in the width of aGNR. The critical width at which aGNR shows semi-conductive characteristics at room temperature is about 70 nm, when it is passivated by hydrogen on both sides. However, the electronic band structure varies frequently as a function of the number of carbon atoms along its width direction. In order to decrease the large variation of the band gap of aGNR to control the electronic properties of GNR for highly sensitive sensors and high performance devices, the electronic band structure of various dumbbell-shape structure of aGNR was analyzed by first-principles calculations based on the density functional theory using implemented in SIESTA package. It was shown that the width of aGNR had a large effect on the electronic band structure and the amplitude of the fluctuation of the band gap as a function of the number of carbon atoms decreased drastically. The electronic band structure of various GNRs under the application of uniaxial strain was also analyzed by using the first-principles calculations, in this study. It was confirmed that the effective band gap of aGNR thinner than 70 nm varies drastically under the application of uniaxial strain, and this result clearly indicates the possibility of a highly sensitive strain sensor using dumbbell-shape GNR structures.

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.

THE ELECTRONIC BAND STRUCTURE OF GaN, GaAs AND InxGa1-xAs1-yNy ALLOYS

2007 ◽  
Vol 21 (25) ◽  
pp. 4357-4375 ◽  
Author(s):  
REZEK MOHAMMAD ◽  
ŞENAY KATIRCIOĞLU
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
First Principles ◽  
Nearest Neighbor ◽  
Electronic Band Structure ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Energy Parameters ◽  
Bowing Parameter ◽  
Lattice Matched

The electronic band structure of GaN and GaAs has been investigated by ETB to obtain the band gap bowing of In x Ga 1-x As 1-y N y alloys lattice matched to GaAs . The ETB method has been formulated for sp3d2 basis and nearest neighbor interactions of the compounds, and its energy parameters have been derived from the results of the present first principles calculations carried out on GaN and GaAs . It has been found that the present ETB energy parameters are capable of producing the electronic band structure of corresponding compounds and the large bowing parameter of InGaAsN alloy.

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