Questions tagged [semiconductor]

The tag has no usage guidance.

Filter by
Sorted by
Tagged with
3 votes
1 answer
49 views

Cohesive Energy of a metal oxide

I am trying to calculate the cohesive energy of certain metal oxides. However, I am only able to find a formula that is applicable to systems with a single element (say $\ce{Cu}$ metal or $\ce{Si}$ ...
  • 669
3 votes
1 answer
74 views

What does it mean if the Fermi level crosses into the valence band? How about into the conduction band?

Just recently got into DFT and I've been doing a few calculations on my own on Quantum Espresso. I've come up with electronic band structures for materials that I've been looking at and I was hoping ...
2 votes
0 answers
37 views

How would surface state affect the band gap value of semiconductors?

I am struggling to figure out the relationship between bandgap value and surface states. To my understanding, when considering the material that includes surface, there would be some surface states in ...
  • 1,843
6 votes
1 answer
153 views

Fermi energy lower than valence band maximum?

I am trying to analyze the density of electronic states of a $\ce{TiO2}$ slab, but the result I got from VASP shows the fermi energy is lower than the valence band maximum (VBM) by a small energy ...
  • 1,843
5 votes
0 answers
63 views

Validity of estimating electron relaxation time using the smallest cross section of a structure

I am studying nano-scale constrictions in semiconductor materials. Imagine two nano-particles joined together by a single point of crystalline contact to look like an hour-glass filled with sand. ...
  • 2,528