InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory
Isaac Azahel Ruiz Alvarado, Marsel Karmo, Erich Runge, W. G. Schmidt
Abstract
P(001) surfaces at the initial stages of oxidation are investigated via density functional theory. Thereby, we focus on the mixed-dimer (2 × 4) surfaces stable for cation-rich preparation conditions. For InP, the top In-P dimer is the most favored adsorption site, while it is the second-layer Al-Al dimer for AlInP. The energetically favored adsorption sites yield group III-O bond-related states in the energy region of the bulk band gap, which may act as recombination centers. Consistently, the In p state density around the conduction edge is found to be reduced upon oxidation.
Topics & Concepts
Density functional theoryChemistryComputer scienceComputational chemistrySemiconductor Quantum Structures and DevicesSemiconductor materials and devicesAdvancements in Semiconductor Devices and Circuit Design