First-principles study of Cl diffusion in cubic SiC

First-principles study of the diffusion of hydrogen in ZnO.

Zinc oxide, a wide-gap semiconductor, typically exhibits n-type conductivity even when nominally undoped. The nature of the donor is contentious, but hydrogen is a prime candidate. We present ab initio calculations of the migration barrier for H, yielding a barrier of less than approximately 0.5 eV. This indicates isolated hydrogen is mobile at low temperature and that thermally stable H-relate...

First-Principles Study of Boron Diffusion in Silicon

In this Letter we investigate boron diffusion as a function of the Fermi-level position in crystalline silicon using ab initio calculations. Based on our results, a new mechanism for B diffusion mediated by Si self-interstitials is proposed. Rather than kick out of B into a mobile channel, we find a direct diffusion mechanism for the boron-interstitial pair for all Fermi-level positions. Our ac...

First-principles study of vacancy-assisted impurity diffusion in ZnO

Articles you may be interested in Understanding the presence of vacancy clusters in ZnO from a kinetic perspective Appl. Size effects on formation energies and electronic structures of oxygen and zinc vacancies in ZnO nanowires: A first-principles study

First-principles study of preferential sites of hydrogen incorporated in epitaxial graphene on 6H-SiC(0001)

The hydrogen H incorporation in the epitaxial graphene buffer layer on 6H-SiC 0001 with various H coverages is investigated using the density-functional method. The most stable site for a single H atom is on top of a threefold C atom in the graphene buffer layer, whereas the incorporation into the interfacial layer is less favored. However, when the H concentration is above 7.15 1014 cm−2, the ...

First-principles study of n -type dopants and their clustering in SiC