چكيده به لاتين
In this project the electronic and magnetic properties of the molybdenum sulphide nano Ribbon with zigzag and armchair edges have been discussed. In armchir Ribbon, Edge molybdenum atoms have been saturated with atoms of hydrogen, carbon, nitrogen, oxygen, fluorine (X=H,C,N,O,F) and sulfur atoms-edge with hydrogen atoms have been saturated. in zigzag Ribbon, sulfur edge atoms, are saturated with hydrogen atoms. In armchir Ribbon molybdenum sulphide, at the first create an vacancy in place of molybdenum atom then chromium atom were subctitutain in place vacancy created Then is created six vacancy in place nearest neighbor atoms of chromium Including are six atoms of sulfur and finally six phosphorus atoms replace six vacancy created in place sulfur atoms and went on to study electronic and magnetic properties of the nanoribbons zigzag and armchair molybdenum sulphide In the presence of impurities and vacancy will be discussed. All calculations in this thesis, is based on density functional theory and is to help software packages Quantum Espresso and Siesta. Calculations show that nanoRibbon zigzag molybdenum sulphide is gapless, so is conductor while the armchair nanoribbon molybdenum sulphide, according to which atoms are located at the edge ribbon have different energy gaps. Localization of impurity atoms in these structures varies with the energy gap, which represents the conductive or nonconductive structure.
Keywords: zigzag and armchair nanoribbon, Density functional theory, impurity,
Quantum Espresso, Siesta.
