Clean and hydrogen-adsorbed AlInP(001) surfaces: Structures and electronic properties

0564923 - FZÚ 2023 RIV DE eng J - Journal Article
Glahn, L.J. - Ruiz Alvarado, I.A. - Neufeld, S. - Zare Pour, M.A. - Paszuk, A. - Ostheimer, D. - Shekarabi, S. - Romanyuk, Olexandr - Moritz, D.C. - Hofmann, J.P. - Jaegermann, W. - Hannappel, T. - Schmidt, W.G.
Clean and hydrogen-adsorbed AlInP(001) surfaces: Structures and electronic properties.
Physica Status Solidi B. Roč. 259, č. 11 (2022), č. článku 2200308. ISSN 0370-1972. E-ISSN 1521-3951
Institutional support: RVO:68378271
Keywords : AlInP * density functional theory * electronic properties * surface structures * X-ray photoelectron spectroscopy
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 1.6, year: 2022
Method of publishing: Open access

Total energy and electronic structure calculations based on density functional theory are performed in order to determine the atomic structure and electronic properties of clean and hydrogen-adsorbed Al0.5In0.5P(001) surfaces. It is found that most of the stable surfaces obey the electron-counting rule and are characterized by surface atom dimerization. The dimer-related surface states are predicted to occur in the vicinity of the bulk band edges. For a very narrow rangeof preparation conditions, ab initio thermodynamics predicts metal atomic wires formed by surface cations. A surface covered with a monolayer of buckled phosphorus dimers, where half of the phosphorus atoms are hydrogen saturated,is found to be stable for metal–organic vapor-phase epitaxy growth conditions.The occurrence of this structure is confirmed by low-energy electron diffractionand X-ray photoelectron spectroscopy data measured on epitaxially grown Al0.52In0.48P(001) epilayers lattice matched to GaAs.
Permanent Link: https://hdl.handle.net/11104/0336505