Electronic Structure Analyses of BN in Cubic and Hexagonal Phases

2011 ◽  
Vol 268-270 ◽  
pp. 1-3
Author(s):  
Ting Zhang ◽  
Ming He ◽  
Tao Chen ◽  
Guang Chang Wang
Keyword(s):  
Electronic Structure ◽  
Dielectric Properties ◽  
Plane Wave ◽  
Band Gap ◽  
Energy Band ◽  
First Principle ◽  
Energy Band Gap ◽  
First Principle Calculations ◽  
Two Phases ◽  
Valence Band Width

First principle calculations are performed on the structure, energy band gap, and dielectric properties of wurtzite and hexagonal BN by using a plane-wave pseudopotential method. It is found thath-BN has much narrower VB (valence band ) width and much sharper band edge than those ofw-BN. And the N 2sstates of the two phases of BN are dominant below 30.03 eV and the N 2pstates are dominant in the range between −20.62 and 20.32 eV.

Electronic and dielectric properties of silicene functionalized with monomers, dimers and trimers of B, C and N atoms

RSC Advances ◽  
2014 ◽  
Vol 4 (60) ◽  
pp. 31700-31705 ◽  
Author(s):  
Brij Mohan ◽  
Ashok Kumar ◽  
P. K. Ahluwalia
Keyword(s):  
Dielectric Properties ◽  
Band Gap ◽  
First Principle ◽  
First Principle Calculations ◽  
Gap Opening ◽  
C And N

First principle calculations have been performed to study the geometric, electronic and dielectric properties of low-buckled silicene with the adsorption of monomers, dimers and trimers of B, C and N atoms. A band gap opening has been achieved for all the C adsorbates, homo dimers of B and N, the hetero N–B dimer and the B–C–N trimer on silicene.

Electronic structure and energy band gap studies for poly(1,3-thienyl-squaraine) and its dianion

2001 ◽  
Vol 116 (1-3) ◽  
pp. 285-288 ◽  
Author(s):  
Xiaofeng Duan ◽  
Douglas S Dudis ◽  
Alan T Yeates
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Energy Band ◽  
Energy Band Gap

scholarly journals The electronic structure and optical properties of Ca3(Mn1−xTix)2O7from first-principle calculations

2019 ◽  
Vol 09 (01) ◽  
pp. 1950007
Author(s):  
Fengqi Wang ◽  
Wei Cai ◽  
Chunlin Fu ◽  
Rongli Gao ◽  
Gang Chen ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
Population Analysis ◽  
Covalent Bond ◽  
Index Formula ◽  
First Principle ◽  
Mulliken Population ◽  
First Principle Calculations ◽  
Text Content

The electronic structure and optical properties of Ca3(Mn[Formula: see text]Ti[Formula: see text]O7 ([Formula: see text], 1/8, 2/8, 3/8, 4/8) were studied by first-principle calculations within the generalized gradient approximation approaches (GGA). The lattice constants of Ca3(Mn[Formula: see text]Ti[Formula: see text]O7 increase with the increase of Ti[Formula: see text] content caused by the substitution of Ti[Formula: see text] with larger ionic radius for Mn[Formula: see text]. Ca3(Mn[Formula: see text]Ti[Formula: see text]O7 is a direct band gap semiconductor, and the band gap ([Formula: see text]) increases with the increase of Ti[Formula: see text] content. From the density of states, the introduction of Ti-3[Formula: see text] states can weaken the effects of Mn-3[Formula: see text] states on the bottom of conduction band and has little influence on O-2[Formula: see text] states on the top of valence band. The introduction of nonmagnetic Ti[Formula: see text] ions can weaken the magnetism of Ca3(Mn[Formula: see text]Ti[Formula: see text]O7. According to the Mulliken population analysis, it is found that the introduction of Ti[Formula: see text] enhances the electronic accepting capacity of oxygen ions and enhances the electronic losing capacity of manganese ions. The bond strength of Ti–O covalent bond is stronger than that of Mn–O covalent bond. Furthermore, the optical properties of Ca3(Mn[Formula: see text]Ti[Formula: see text]O7 was calculated. As Ti[Formula: see text] content increases, the absorption edge of Ca3(Mn[Formula: see text]Ti[Formula: see text]O7 has a blue shift, the static refractive index [Formula: see text] decreases, the static dielectric constant [Formula: see text](0) decreases, the position of loss peak moves to higher energy.

Electronic structure and optical properties of novel monolayer gallium nitride and boron phosphide heterobilayers

2018 ◽  
Vol 20 (44) ◽  
pp. 28124-28134 ◽  
Author(s):  
A. Mogulkoc ◽  
Y. Mogulkoc ◽  
M. Modarresi ◽  
B. Alkan
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Gallium Nitride ◽  
Electric Field ◽  
Band Gap ◽  
External Electric Field ◽  
Charge Distribution ◽  
Energy Band ◽  
Energy Band Gap ◽  
Boron Phosphide

An external electric field modifies the electronic structure, charge distribution and energy band gap in the heterobilayer of gallium nitride/boron phosphide.

Electronic structure and energy band gap of poly (9,9-dioctylfluorene) investigated by photoelectron spectroscopy

2000 ◽  
Vol 76 (24) ◽  
pp. 3582-3584 ◽  
Author(s):  
L. S. Liao ◽  
M. K. Fung ◽  
C. S. Lee ◽  
S. T. Lee ◽  
M. Inbasekaran ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Photoelectron Spectroscopy ◽  
Energy Band ◽  
Energy Band Gap

scholarly journals No Resistive Normal Electrons in Beginning Superconducting States

Mathematics ◽  
2020 ◽  
Vol 8 (9) ◽  
pp. 1512
Author(s):  
Changho Seo ◽  
Seongsoo Cho ◽  
Je Huan Koo
Keyword(s):  
Band Gap ◽  
Energy Band ◽  
Energy Band Gap

We investigate why normal electrons in superconductors have no resistance. Under the same conditions, the band gap is reduced to zero as well, but normal electrons at superconducting states are condensed into this virtual energy band gap.

Energy Band Gap Studies of CdS Nanomaterials

2008 ◽  
Vol 3 ◽  
pp. 97-102 ◽  
Author(s):  
Dinu Patidar ◽  
K.S. Rathore ◽  
N.S. Saxena ◽  
Kananbala Sharma ◽  
T.P. Sharma
Keyword(s):  
Optical Absorption ◽  
Band Gap ◽  
Energy Band ◽  
Chemical Method ◽  
Optical Absorption Spectroscopy ◽  
Cds Nanoparticles ◽  
X Ray Diffraction ◽  
Energy Band Gap ◽  
X Ray ◽  
Simple Chemical

The CdS nanoparticles of different sizes are synthesized by a simple chemical method. Here, CdS nanoparticles are grown through the reaction of solution of different concentration of CdCl2 with H2S. X-ray diffraction pattern confirms nano nature of CdS and has been used to determine the size of particle. Optical absorption spectroscopy is used to measure the energy band gap of these nanomaterials by using Tauc relation. Energy band gap ranging between 3.12 eV to 2.47 eV have been obtained for the samples containing the nanoparticles in the range of 2.3 to 6.0 nm size. A correlation between the band gap and size of the nanoparticles is also established.

Tailoring energy band gap and optical absorption of Cd doped MnTe2

2020 ◽  
pp. 111059
Author(s):  
B. Thapa ◽  
P.K. Patra ◽  
Sandeep Puri ◽  
K. Neupane ◽  
A. Shankar
Keyword(s):  
Optical Absorption ◽  
Band Gap ◽  
Energy Band ◽  
Energy Band Gap
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