We perform first-principles total-energy and electronic structure calculations in order to determine the atomic structure of the P-rich (2 X 1)/(2 X 2) reconstruction commonly observed for GaP(001) surfaces grown by gas-phase epitaxy. A monolayer of buckled phosphorus dimers stabilized by hydrogen adsorbed in an alternating sequence is found to be energetically stable and to be consistent with the experimental data.
Hahn, P., Schmidt, W., Bechstedt, F., Pulci, O., DEL SOLE, R. (2003). P-rich GaP(001) (2x1)/(2x2) surface: A hydrogen-adsorbate structure determined from first-principles calculations. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 68(3) [10.1103/PhysRevB.68.033311].
P-rich GaP(001) (2x1)/(2x2) surface: A hydrogen-adsorbate structure determined from first-principles calculations
PULCI, OLIVIA;DEL SOLE, RODOLFO
2003-01-01
Abstract
We perform first-principles total-energy and electronic structure calculations in order to determine the atomic structure of the P-rich (2 X 1)/(2 X 2) reconstruction commonly observed for GaP(001) surfaces grown by gas-phase epitaxy. A monolayer of buckled phosphorus dimers stabilized by hydrogen adsorbed in an alternating sequence is found to be energetically stable and to be consistent with the experimental data.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
