QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: pandey.bramha on April 26, 2017, 08:00

Title: optical properties calculation for 2D and 1D system
Post by: pandey.bramha on April 26, 2017, 08:00

Dear All,
I am wonder, can i calculate the optical properties such as refractive index and absorption coefficient of the 2D (nanoribbons or layered), 1D system using the OpticalSpectrum utility given in ATK?
1) In fact, is it Kubo-Greenwood formula is suitable method for the calculation of the optical (absorption and others) properties for such system(2D and 1D)?

2) Is size of the system (nanoribbon and 1D nanotube) affects the results of Kubo-Greenwood method implemented in ATK?

How could i calculate optical properties of such 2D and 1D system?

Regards
Bramha P Pnadey
GLA University, Mathura(UP)
India

Title: Re: optical properties calculation for 2D and 1D system
Post by: Petr Khomyakov on April 28, 2017, 15:46

I see no obvious reason why the Kubo-Greenwood formula should fail for layered materials. You can do the Optical Spectrum calculation in a usual way as you do for three-dimensional systems. The only difference is that you have to adopt a thick vacuum layer in-between the periodically-repeating layers in the out-of-plane direction.