First Principles Calculations of Electronic Band Structure and Optical Properties of Cr-Doped ZnO

Luyan Li; Weihua Wang; Hui Liu; Xindian Liu; Qinggong Song; Shiwei Ren

doi:10.1021/jp811507r

First Principles Calculations of Electronic Band Structure and Optical Properties of Cr-Doped ZnO

The Journal of Physical Chemistry C ◽

10.1021/jp811507r ◽

2009 ◽

Vol 113 (19) ◽

pp. 8460-8464 ◽

Cited By ~ 162

Author(s):

Luyan Li ◽

Weihua Wang ◽

Hui Liu ◽

Xindian Liu ◽

Qinggong Song ◽

...

Keyword(s):

Optical Properties ◽

Band Structure ◽

First Principles ◽

Electronic Band Structure ◽

First Principles Calculations ◽

Electronic Band ◽

Doped Zno

First Principles Calculations of Electronic Band Structure of Nb-Doped ZnO

Proceedings of the 2nd International Conference on Electronic and Mechanical Engineering and Information Technology (2012) ◽

10.2991/emeit.2012.108 ◽

2012 ◽

Author(s):

Hongsheng Zhao ◽

Nan Zhang ◽

Dong Yang

Keyword(s):

Band Structure ◽

First Principles ◽

Electronic Band Structure ◽

First Principles Calculations ◽

Electronic Band ◽

Doped Zno

First-principles calculations of electronic band structure and optical properties of ternary semiconductors Cd4P2Cl3 and Cd4P2Br3

Computational Condensed Matter ◽

10.1016/j.cocom.2019.e00390 ◽

2019 ◽

Vol 21 ◽

pp. e00390

Author(s):

Niharendu Barman ◽

Tanmoy Chaki ◽

Amit Shankar ◽

Pradip Kumar Mandal

Keyword(s):

Optical Properties ◽

Band Structure ◽

First Principles ◽

Electronic Band Structure ◽

First Principles Calculations ◽

Electronic Band ◽

Ternary Semiconductors

Biaxial strain effects on the electronic band structure of wurtzite InxGa1-xN alloys using first-principles calculations

10.1117/12.907701 ◽

2012 ◽

Author(s):

Bo-Ting Liou ◽

Bang-Yenn Wu ◽

Yen-Kuang Kuo

Keyword(s):

Band Structure ◽

First Principles ◽

Electronic Band Structure ◽

First Principles Calculations ◽

Biaxial Strain ◽

Electronic Band ◽

Strain Effects

Study of Electronic Band Structure and Optical Properties Al-F co-doped ZnO

Current Nanoscience ◽

10.2174/1573413714666180629144303 ◽

2018 ◽

Vol 14 (6) ◽

pp. 520-527 ◽

Cited By ~ 1

Author(s):

Lixin Wang ◽

Xiaopeng Zhu ◽

Lei Bai ◽

Lin Lu ◽

Yao Li ◽

...

Keyword(s):

Optical Properties ◽

Band Structure ◽

Electronic Band Structure ◽

Electronic Band ◽

Doped Zno ◽

Co Doped

The electronic band structure of Nd2Fe14B from First-Principles calculations

10.19138/mtpr/(14)52-57 ◽

2014 ◽

Author(s):

Abeer E. Aly

Keyword(s):

Band Structure ◽

First Principles ◽

Electronic Band Structure ◽

First Principles Calculations ◽

Electronic Band

Electronic band structure and basic optical constants of TlGaSn2Se6, a promising NLO semiconductor: First-principles calculations under DFT framework

Optik ◽

10.1016/j.ijleo.2018.12.126 ◽

2019 ◽

Vol 181 ◽

pp. 673-685 ◽

Cited By ~ 5

Author(s):

Tuan V. Vu ◽

A.A. Lavrentyev ◽

B.V. Gabrelian ◽

Hien D. Tong ◽

O.V. Parasyuk ◽

...

Keyword(s):

Band Structure ◽

First Principles ◽

Optical Constants ◽

Electronic Band Structure ◽

First Principles Calculations ◽

Electronic Band

THE ELECTRONIC BAND STRUCTURE OF AlN, AlSb, AlAs AND THEIR TERNARY ALLOYS WITH In

International Journal of Modern Physics B ◽

10.1142/s0217979206035394 ◽

2006 ◽

Vol 20 (22) ◽

pp. 3199-3221 ◽

Cited By ~ 3

Author(s):

REZEK MOHAMMAD ◽

ŞENAY KATIRCIOĞLU

Keyword(s):

Band Structure ◽

First Principles ◽

Nearest Neighbor ◽

Electronic Band Structure ◽

Ternary Alloys ◽

First Principles Calculations ◽

Electronic Band ◽

Energy Parameters

The electronic band structure of AlN , AlSb , AlAs and their ternary alloys with In has been investigated by ETB. 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 on AlN , AlSb and AlAs . It has been found that the present ETB energy parameters can produce the band structure of the compounds and their ternary alloys with In successfully.

Electronic band structure and Fermi surface of new 3.7K superconductor LiCu2P2 from first-principles calculations

Physica C Superconductivity ◽

10.1016/j.physc.2011.01.005 ◽

2011 ◽

Vol 471 (7-8) ◽

pp. 226-228 ◽

Cited By ~ 6

Author(s):

I.R. Shein ◽

A.L. Ivanovskii

Keyword(s):

Band Structure ◽

Fermi Surface ◽

First Principles ◽

Electronic Band Structure ◽

First Principles Calculations ◽

Electronic Band

Highly Sensitive Strain Sensor Using Dumbbell-Shape Graphene Nanoribbon

Volume 10: Micro- and Nano-Systems Engineering and Packaging ◽

10.1115/imece2017-70318 ◽

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.

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

International Journal of Modern Physics B ◽

10.1142/s0217979207037922 ◽

2007 ◽

Vol 21 (25) ◽

pp. 4357-4375 ◽

Cited By ~ 1

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.