The electronic structure of the clean MoS2(0001) surface and its modification with several point defects was studied. The constant current scanning tunneling microscopy (STM) images and spectroscopic I vs V curves using the Tersoff-Hamann approximation were also calculated. It was found that when a S vacancy was present on the surface, gap state appears with weight mostly on the Mo atoms of the second layer and on the S atoms surrounding the vacancy. It was observed that the substitutional atoms of complete d band (Pd and Au) do not present magnetic polarization and slightly modify the density of states (DOS) near the Fermi energy.
|Original language||English (US)|
|Number of pages||4|
|Journal||Physical Review Letters|
|State||Published - Jan 16 2004|
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)