You can use the Quantum ESPRESSO application (DFT for Solids and 2D Materials (Quantum Espresso)) to run a density of states (DOS) computation.
Fill out the "Physical System" tab with your material's structural details and the "Calculation Parameters" tab with the DFT computation values. Click the "DOS" tab and check "yes" to compute the DOS. Running these all will yield a density of states plot from which you can read the bandgap. The raw "DOS Data" shows the Fermi energy around which you should find a gap if your material is a semiconductor or insulator.
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Enrique Guerrero @ on
You can use the Quantum ESPRESSO application (DFT for Solids and 2D Materials (Quantum Espresso)) to run a density of states (DOS) computation.
Fill out the "Physical System" tab with your material's structural details and the "Calculation Parameters" tab with the DFT computation values. Click the "DOS" tab and check "yes" to compute the DOS. Running these all will yield a density of states plot from which you can read the bandgap. The raw "DOS Data" shows the Fermi energy around which you should find a gap if your material is a semiconductor or insulator.
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