We have studied the role of defects on the magnetic properties of carbon materials using first-principles density functional methods. We show that, while the total magnetization decreases both for diamond and graphite with increase in vacancy density, the magnetization decreases more rapidly for graphitic structures. The presence of nitrogen nearby a vacancy is shown to produce larger macroscop...

Structural defects in monolayer molybdenum disulfide (MoS2) have significant influence on the electric, optical, thermal, chemical, and mechanical properties of the material. Among all the types of structural defects of the chemical vapor phase-grown monolayer MoS2, the VMoS3 point defect (a vacancy complex of Mo and three nearby S atoms) is another type of defect preferentially generated by th...

Photoluminescence (PL) bands in GaN associated with point defects involving nitrogen or gallium vacancy (VN VGa) are reviewed. The VN-containing defects, including the isolated VN and its complexes acceptors, often observed PL from semi-insulating responsible for green (GL2) red (the RL2 family) bands. of VGa hydrogen oxygen abundantly formed n-type grown by ammonothermal method. Some these red...

Graphene Nanocutting Through Nanopatterned Vacancy Defects Rhonda Jack1 2, Dipanjan Sen1 3, and Markus J. Buehler1 ∗ 1Laboratory for Atomistic and Molecular Mechanics (LAMM), Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, 77 Mass. Ave., Room 1-235A&B, Cambridge, MA, 02139, USA 2Department of Chemical Engineering, Hampton University, Hampton VA, USA 3De...

2014 We have studied through capacitance techniques (TSCAP and DLTS) the variation of the introduction rate of defects with the energy of the electrons in n-type silicon irradiated at room temperature. The results obtained provide a direct confirmation of the identification of the observed defects which was proposed in the literature : the Ec 0.39 and Ec 0.23 eV levels, attributed to the divaca...

A first-principles study of native point defects in monoclinic, cubic, two different tetragonal, and five orthorhombic phases hafnia (HfO2) is presented. They include vacancy tri-coordinated tetra-coordinated oxygen, metal vacancy, interstitial metal, oxygen. Defect formation energy, trap depth, relaxation energy upon optical excitation are listed. The depth oxygen vacancies shows little variat...

Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experimentally and theoretically. In this study, we report calculations that the electronic structure of monolaye...