Fundamentals of low-resistive 2D-semiconductor metal contacts: an ab-initio NEGF study

Ab Initio Study of Interface States at Metal Contacts to Iii-v Semiconductors

We present a theoretical study of the physical characteristics of metal/semiconductor junctions. Using first principle pseudopotential calculations, we have investigated the nature of electronic states with energies within the semiconductor band gap of representative abrupt, defect-free, anion-terminated metal/III-V interfaces. Namely, we focused on Al contacts to GaAs(001), AlAs(001) and cubic...

An ab initio investigation on aromaticities in semiconductor systems

An Ab Initio-study of Electron Transport through Nitro- Benzene: the Influence of Leads and Contacts

The modification of chemical functions on conjugated aromatic molecules has been suggested as an enabling tool for implementing data storage [1] and information processing [2] in molecular electronics. Much attention has been devoted to nitro-groups as suitable ligands [2]-[4], since they generate states inside the HOMO-LUMO-gap of a delocalised aromatic π-system. In some cases this results in ...

Ab initio study of decohesion properties in oxide/metal systems

Several studies of the decohesion properties of various oxide/metal systems have been performed recently by ab initio calculations. However, the use of different computational methods, which involve diverse approximations, energy functionals, or calculation conditions, makes the identification of general trends difficult. In the present work, a broad range of interfaces between an ionic oxide A...

An Ab initio Investigation of Pyrene Electronic Structure

Polycyclic aromatic hydrocarbons (PAHs) are a class of compounds consisting of more than twobenzene rings fused in a linear, angular, or clustered arrangement and do not contain hetero atomsor carry subsistent. PAHs originate from various sources. They are primarily formed byincomplete combustion of carbon-containing fuels such as wood, coal, diesel, fat, or tobacco. Thepresent study reports an...