Messages

1

General Questions and Answers / Re: analysis optical spectrum result

« on: April 5, 2018, 09:11 »

sir,
I am working on optical properties of ZnS nanotube armchair(3, 3) (4, 4) and chiral(4, 2) and zigzag(5, 0) all are showing band gap between 3.67 to 4 eV. All are the semiconductor. When I am calculating optical properties of all these nanotubes, I am getting the graph of the absorption coefficient, dielectric constant and refractive index (w.r. t. to energy eV). the origin of all these graphs starts from equal to its band gap of the nanotube. The dielectric constant and refrective index graph looks same as the absorption coefficient. But when  I adsorbed phosphorous on all nanotubes and  found zero eV band gap
also calculating optical properties as above for all adsorbed  phosphorous ZnS nanotubes. the origin of all the graph absorption coefficient imaginary dielectric constant and refractive index start from 0 eV. but peaks refractive index and imaginary  dielectric constant in the  graph are not same as like as absorption coefficient graph. while it is posible in case of pristine ZnS nanotube.       

2

General Questions and Answers / analysis optical spectrum result

« on: April 4, 2018, 20:53 »

To,
    respected sir,
I want to know the optical properties in optical spectrum i.e. absorption coefficient, dielectric constant, refractive index (n)  graph relation with each other for a material having the direct band gap of 3-4 eV and their refractive index, imaginary dielectric constant and absorption coefficient origin start at equal to its bandgap value. The graphs of R.I.  and imaginary dielectric constant are looking like same as absorption coefficient.  while structure having zero band-gap their refractive index and imaginary dielectric constant and absorption coefficient origin start from zero energy gap but their graphs behaviour are different from optical absorption coefficient. why so. 
Please answer me.
 Thank you sir
 
 
 

3

General Questions and Answers / how to calculate stablity of nanotube

« on: March 17, 2018, 18:39 »

hi sir,
 I want to know how to calculate the stability of the nanotube in vnl atk, also how to determine nanotube is metastable, unstable and stable.

4

General Questions and Answers / parallel polarization perpendicular polarization & popularized optical property

« on: October 4, 2017, 09:39 »

 hi ,
 sir how  to calculate parallel polarization perpendicular polarization & unpolaraized optical property  like optical absorption refractive index Dielectric constant etc. through ATK DFT in vnl atk ??
paper that i follow from where i read is  ( Optical properties of hexagonal boron nanotubes by first-principles
calculations Sandeep Kumar Jain and Pankaj Srivastava)..
 please reply me for above query....

5

General Questions and Answers / cdse nanotube bond length

« on: August 16, 2017, 16:14 »

sir i want to know Cd-Se bond length in Cd-Se nanotube formation in atk vnl.
it require for optimisation for absorbed Cd-Se nanotube i did not found anypaper which mention it bond length.
plaese reply me as early as posible...

6

General Questions and Answers / Binding energy

« on: July 29, 2017, 19:37 »

How we can find the binding energy in vnl ATK?  (please provide the tutorial link)