Effect of pressure on the energy band gaps of wurtzite GaN and AlN and electronic properties of their ternary alloys AlxGa1−xN

2012 ◽  
Vol 407 (17) ◽  
pp. 3604-3609 ◽  
Author(s):  
Y. Oussaifi ◽  
A. Said ◽  
A. Ben Fredj ◽  
L. Debbichi ◽  
D. Ceresoli ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Energy Band ◽  
Band Gaps ◽  
Ternary Alloys ◽  
Effect Of Pressure

scholarly journals COMFORMATIONAL ANALYSIS AND ELECTRONIC PROPERTIES OF FLUOROMETHYLFURAN OLIGOMERS: SEMIEMPIRICAL AND DFT STUDY

2017 ◽  
Vol 36 (3) ◽  
pp. 26
Author(s):  
Banjo Semire ◽  
Isaiah Ajibade Adejoro ◽  
Olusegun Abayomi Odunola
Keyword(s):  
Electronic Properties ◽  
Energy Band ◽  
Dipole Moments ◽  
Electronic Spectroscopy ◽  
Polymer Chains ◽  
Band Gaps ◽  
Basis Set ◽  
Noticeable Effect ◽  
Stable Conformation ◽  
Lower Energy Band

Structural and electronic properties of oligomers of fluoromethylfurans (FMFs), OC4H4-CHnF3-n with n = 1, 2, 3 and 4 have been studied using ZINDO/AM1 and B3LYP/6-31G(d) basis set. Preliminary study using AM1 and ab initio (HF) 6-31G(d) with medium basis set was carried out on di-, tri- and tetramer FMFs in order to investigate the stability of configuration of the polymer chains and conformation analysis of the dimers. There is noticeable effect of substituents on the geometries of FMFs as compared to polyfuran, polymethylfuran and chloromethylfuran (CMF) analogues [11]as well as improved characteristics as conducting polymers compared polymethylfurans and CMFs. The most stable conformation is the anti-planar conformation except in fluoromethylfuran in which antigauche conformation is most stable. The energy band gaps, electronic spectroscopy and electronic dipole moment vectors of the compounds are presented. Generally FMFs present lower energy band gaps, longer wavelength and higher electric dipole moments and are therefore more suitable as monomer for conducting polymer especially trifluoromethylfuran.

Effect of Pressure on the energy band gaps of InxGa1-xN and InxAl1-xN

2002 ◽  
Vol 743 ◽  
Author(s):  
Z. Dridi ◽  
B. Bouhafs ◽  
P. Ruterana
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Energy Band ◽  
Alloy Composition ◽  
Band Gaps ◽  
Fundamental Band ◽  
Pressure Coefficients ◽  
Effect Of Pressure ◽  
Strong Deviation ◽  
First Principles Method

ABSTRACTUsing a first-principles method, we study the effect of pressure on the band gap energies of wurtzite InxGa1-xN, and InxAl1-xN. The fundamental band gap energies are direct and increase rapidly with pressure. The pressure coefficients vary in the range of 19.8–24.8 meV/GPa for InxGa1-xN, and 16.7–20.7 meV/GPa for InxAl1-xN; they depend on alloy composition with a strong deviation from linearity. The band gap bowing of the InGaN increases continuously with pressure while those of InAlN strongly decreases at p=14 GPa.

Effect of pressure on structural properties and energy band gaps of γ-InSe

2003 ◽  
Vol 235 (2) ◽  
pp. 456-463 ◽  
Author(s):  
D. Olguín ◽  
A. Cantarero ◽  
C. Ulrich ◽  
K. Syassen
Keyword(s):  
Structural Properties ◽  
Energy Band ◽  
Band Gaps ◽  
Effect Of Pressure

ENERGY BAND-GAPS OF MgxZn1-xSe: VIOLATION OF VEGARD'S LAW

2004 ◽  
Vol 18 (01) ◽  
pp. 137-142 ◽  
Author(s):  
Z. CHARIFI ◽  
H. BAAZIZ ◽  
N. BOUARISSA
Keyword(s):  
Energy Band ◽  
Composition Dependence ◽  
Composition Range ◽  
Band Gaps ◽  
Ternary Alloys ◽  
Lattice Constants ◽  
Bowing Parameter ◽  
Zinc Blende ◽  
System Transition ◽  
Vegard’S Law

Based on a pseudopotential scheme, the composition dependence of energy band-gaps of zinc-blende Mg x Zn 1-x Se ternary alloys in the composition range of 0≤x≤1 are determined. The effect of deviation of lattice constants of the alloys of interest from Vegard's law on the optical bowing parameter and system transition between the direct and indirect structures is discussed.

Structural and electronic properties of wurtzite, zincblende and rocksalt Al1 − xInxN ternary alloys at ambient and high pressure

2018 ◽  
Vol 91 (12) ◽  
pp. 1232-1245
Author(s):  
Abdelhakim Meziani ◽  
Lemia Semra ◽  
Azzedine Telia ◽  
Hilmi Ünlü ◽  
Abdul-Rahman Allouche
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Ternary Alloys ◽  
Structural And Electronic Properties

scholarly journals Tuning the electronic properties of monolayer and bilayer PtSe2via strain engineering

2016 ◽  
Vol 4 (15) ◽  
pp. 3106-3112 ◽  
Author(s):  
Pengfei Li ◽  
Lei Li ◽  
Xiao Cheng Zeng
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Strain Engineering ◽  
Band Gaps ◽  
Wide Range

Based on the first-principles computations we show that the band gaps of monolayer and bilayer PtSe2 can be tuned over a wide range via strain engineering.

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