Electric field effect of GaAs monolayer from first principles

Valley Hall effect in disordered monolayer MoS2 from first principles

Auger Recombination in GaAs from First Principles

Auger recombination is a significant loss mechanism in many optoelectronic devices. We use first-principles methods based on density functional theory to study the relative importance of direct and indirect phonon-assisted Auger recombination in GaAs and related alloys. Energy and momentum of the recombining electron−hole pair can be transferred to an Auger electron (eeh process) or an Auger ho...

Field-evaporation from first-principles

Under the application of a strong electric field, atoms from a metal surface can rupture their bonds and escape, leading to ‘field-evaporation’. We present a firstprinciples description of this phenomenon, taking as an example the evaporation of Al adatoms from an Al(111) surface. The ‘charged-plane’ method [A.Y. Lozovoi and A. Alavi, Phys Rev B 68, 246416 (2003)], has been implemented in the c...

First principles calculations of monolayer compressibilities

We perform high quality, first principles calculations of the properties of Pb and Tl isolated monolayers. Among these, we consider the equilibrium lattice constant, the two dimensional compressibilities and the electronic density. Comparison is made with previous results obtained using more simplified models. The present results represent an improvement concerning the calculated compressibilit...

Model for nucleation in GaAs homoepitaxy derived from first principles

The initial steps of molecular beam epitaxy growth of GaAs on b2-reconstructed GaAs~001! are investigated by performing total energy and electronic structure calculations using density functional theory and a repeated slab model of the surface. We study the interaction and clustering of adsorbed Ga atoms and the adsorption of As2 molecules onto Ga atom clusters adsorbed on the surface. The stab...