We have investigated the electronic and optical properties of AlN hexagonal nanosheets under different kinds of strains, using the band structure results obtained through the full potential linearized augmented plane wave method within the density functional theory. The results show that 10% uniaxial strain along the zig-zag direction induces an indirect to direct band-gap transition. Th...

First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...

First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...