Sharif Digital Repository

A new model to calculate electronic states of the diamond vacancies has been developed using many body techniques. This model is based on physical assumptions of previous molecular models but does not use configuration interaction. Present model allows an accurate and unified treatment of electronic levels and related eigen functions for diamond vacancies, in addition to transition energies of the first dipole-allowed transitions in the neutral (V0) and negatively charged (V-) vacancies, GR1 and ND1 band. For the first time, we calculated their optical transition intensities. For obtaining these results, we solved a generalized form of the Hubbard Hamiltonian, which consists of all... 

In this paper, by using first-principle density functional theory (DFT) combined with non-equilibrium Green's function (NEGF), thermally induced spin current in zigzag and armchair Antimonene Nanoribbon (SbNR) is investigated. Also, we obtain higher spin current in Armchair nanoribbon (ANR) than zigzag nanoribbon (ZNR), because the start energy of transmission for ANR is closer to the Fermi level than ZNR. The results show that the device has a perfect spin Seebeck effect under temperature difference without gate voltage or bias voltage. For the ANR configuration, the competition between spin up holes and spin down electrons leads to negative differential behavior of charge current, which is... 

The visible band (band A) of photoluminescence spectra of high-purity synthesized diamond is analyzed by the deconvolution technique. A set of eight lines with distinct peak energies are found. The peak energy and the width of these lines were either constant or varied very slightly with temperature. The amplitude of the lines are significantly temperature dependent. The closeness of the temperature at which the amplitudes of these lines reach their minimum to the temperature at which the free-exiton emission is maximum, is an indication of the competition between these two effects  

In this study a low-width MoS2 ribbon has been used for probing the electronic structure and local magnetic moment near vacancies. A theoretical study with the full-potential Density Functional Theory (DFT) approach (Wien2K code) have shown that when the dimension of MoS2 is reduced from 2-D to 1-D the nonmagnetic semi-conductor MoS2 becomes a magnetic conductor. Our study has shown that a vacancy on the S-edge with 50% coverage intensifies the magnetization of the edge of the MoS2 nanoribbon but such a vacancy on S-edge with 100% coverage causes this magnetic property to disappear. It is concluded that in both of them, there are positive or negative strong gradients of local magnetic moment... 

High performance Fe-Gd-P tri-doped TiO2 nanoparticles (1 at% for each dopant) were successfully synthesized by a modified sol–gel method. Various analytical and spectroscopic techniques were carried out to determine the physicochemical properties of the prepared samples, including XRD, EDX, FESEM, BET, FTIR, XPS, PL, EIS and UV–Vis diffuse reflectance spectroscopy. The photocatalytic activities of prepared samples were evaluated by photo degradation of methyl orange (MO) and 4-chlorophenol (4-CP) as model pollutants under visible light irradiation. Effects of each dopant on different properties of TiO2 nanoparticles were investigated. Results show that Gd and P doping enhances TiO2 surface...