We review the surface stability and growth kinetics of III-V and III-nitride semiconductors. The
theoretical approach used in these studies is based on ab initio calculations and includes …

The optimization of the synthesis of III-V compounds is a crucial subject in enhancing the
external quantum efficiency of blue LEDs, laser diodes, quantum-dot solar cells, and other …

Using first-principles calculation within density functional theory (DFT), we study the gas
(CO, NH 3, H 2 S, NO 2, NO, SO 2) adsorption properties on the surface of single-layer …

In this work, the adsorption of toxic gaseous NO 2 and other gas molecules (NO, CO, CO 2,
N 2, O 2, SO 2) on pristine and X-doped (X= Si, P, S, Te, As) two-dimensional (2D) WSe 2 …

InN has emerged as a highly promising material for a number of technological applications,
but progress is still hampered by lack of control over its conductivity. The material exhibits a …

The incorporation of In into the technologically relevant (0001)(Ga-polar) and (000 1¯)(N-
polar) surfaces of In 0.25 Ga 0.75 N is investigated using density functional theory. The …

It is proved that in slab simulations of uniform semiconductor surfaces the electric field in the
vacuum space should vanish. In standard approach this condition was achieved by …

Recent experiments indicate the universality of electron accumulation and downward
surface band bending at as-grown InN surfaces with polar or nonpolar orientations. Here …

Using density-functional-based total-energy calculations and the LDA-1/2 method to
compute approximately quasiparticle band structures, we have studied clean relaxed InN …

First-principles calculations are performed to study the adsorption of oxygen at wurtzite AlN
(0001) and (000 1¯) surfaces as a function of oxygen coverage. We find that the adsorption …