Questions tagged [semiconductor]

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3 votes
1 answer

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

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

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

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

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