first-principles calculations – TechConnect Briefs

Ion beam sputter deposition technique for direct growth of Ge quantum dots on a graphene/SiO2/Si substrate

Yang Y., Yunnan University, CN

The quantum dots (QDs)/graphene hybrid structure shows excellent photoresponse abilities in photodefectivity devices due to the unique QDs quantum confinement and the ultrahigh carrier mobility of graphene. Thus, this project invented the ion beam sputtering [...]

Electronic Structure and Band Gap Engineering of ZnO-based Semiconductor Alloy Films

Liu P-L, Shao P-T, National Chung Hsing University, TW

We conduct first-principles total-energy density functional calculations to study the band structures and atomic structures in ZnO and Zn0.5M0.5O alloys using the planewave projector augmented-wave (PAW) method with the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional. We find [...]

Electronic Transport in Molecular Devices from First Principles

Di Ventra M., Lang N.D., Pantelides S.T., Virginia Tech, US

We present an overview of recent work by the authors in first-principles calculations of electronic transport in molecules for which experimental results are available. We find that the shape of the current-voltage characteristics is mostly [...]