QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on October 31, 2015, 17:29

Title: value (n-> inf, bulk)
Post by: ams_nanolab on October 31, 2015, 17:29

How is value of band gap for layered material for n-> inf and bulk different from each other? 

Title: Re: value (n-> inf, bulk)
Post by: Anders Blom on November 1, 2015, 21:54

Not

Title: Re: value (n-> inf, bulk)
Post by: ams_nanolab on November 3, 2015, 07:51

In Fig. 2 (h) of Qiao et. al. NATURE COMMUNICATIONS | 5:4475 | DOI: 10.1038/ncomms5475 |www.nature.com/naturecommunications

The inf and Bulk values are different. I am confused by this.

Title: Re: value (n-> inf, bulk)
Post by: Anders Blom on November 3, 2015, 09:37

And how do they explain this in the article?

Title: Re: value (n-> inf, bulk)
Post by: ams_nanolab on November 3, 2015, 10:24

It seems the so called "Bulk" value they are quoting is extrapolated and not calculated ones, and hence are different from n->inf values.  :o :o Thanks my confusion is clear now.

So it should be safe to assume n->inf band gap value as the bulk (theoretical) value, I suppose.  ;D