Abstract For photovoltaic materials, properties such as band gap $$E_{g}$$ E g are critical indicators of the material’s suitability to perform a desired function. Calculating is often performed using Density Functional Theory (DFT) methods, although more accurate calcu...

In this paper, mobility and thermoelectric properties of diamanes C2X (X = H, F, Cl) are studied using quantum espresso Boltztrap computational package based on density functional theory. all structures Cl), the holes is smaller than electrons, which due to shape band structure each structure. Maximum Seebeck coefficient 2733, 2811, 2201 µV/K for n-type C2H, C2Fand C2Cl it -2767, -2696 -2269 p-...

the effect of impurities on quantum chemical parameters of single-walled nanotubes (swnts) was studied using density functional theory (dft). the density of states (dos), fermi energy and thermodynamic energies of (5,5) carbon nanotubes were calculated in the presence of nitrogen impurity. it was found that this nanotube remains metallic after being doped with one nitrogen atom. the partial den...

Ivan A. Larkin†and L. S. Levitov‡ †Department of Physics and Astronomy, University of Sheffield, Sheffield S3 7RH, UK ‡Center for Materials Science & Engineering, Physics Department, MIT, Cambridge, MA-02139 Abstract The incompressible Quantum Hall strip is sensitive to charging of localized states in the cyclotron gap. We study the effect of localized states by a density functional approach an...

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxiii 1 The Beginning of Molecular Electronics . . . . . . . . . . . . . . . . . . . . . 1 2 Modern Density Functional Theory . . . . . . . . . . . . . . . . . . . . . . . 7 2.1 Quantum Many-body Theory . . . . . . . . . . . . . . . . . . . . . . . . . 7 2.2 The Born-Oppenheimer Approximation . . . . . . . . . . . ....

The attractive interactions between Boron, B, and Nitrogen, N, codoped atoms in graphene nanosheets are calculated based on Density Functional Theory, DFT, using Quantum Espresso software, QE. We realized that the electron density distribution is strongly localized along B-N bonds when there a strong force dopant’s atoms; however, lesser force, electrons delocalized over bond of hexagonal ring....

The electronic structure and properties of the osmaabenzenes and para substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. Systematic studies on the substituent effect in para substituted osmabenzenes complexes have been studied. The following substituents were taken into consideration: H, F, CH3,OH, NH2,CN, NO<...

In this paper, quantum chemical parameters at density functional theory (DFT) B3LYP/6-31G** (d,p) level of theory were calculated for three organic corrosion inhibitors [N-benzoyl-N-(p-aminophenyl) thiourea, N-benzoyl-N-(thiazole) thiourea and N-acetyl-N-(dibenzyl) thiourea. The calculated molecular descriptors such as the HOMO, LUMO, dipole moment, chemical potential (μ), chemical hardness (ղ)...