On the origin of the electron accumulation layer at clean InAs(111) surfaces
Literature Information
Ivan I. Vrubel, Dmitry Yudin, Anastasiia A. Pervishko
In this paper, we provide a comprehensive theoretical analysis of the electronic structure of InAs(111) surfaces with special attention paid to the energy region close to the fundamental bandgap. Starting from the bulk electronic structure of InAs calculated using the PBE functional with the inclusion of Hubbard correction and spin–orbit coupling, we derive proper values for the bandgap, split-off energy, as well as effective electron, light-hole and heavy-hole masses in full consistent with the available experimental results. Besides that we address the projected density of states associated with p orbitals of bulk indium and arsenic atoms. On the basis of optimized atomic surfaces we recover scanning tunneling microscopy images and calculate the band structure and orbital distributions of surface atoms, which along with accessible experimental data make it possible to speculate on the formation of the electron accumulation layer for both As- and In-terminated InAs(111) surfaces. Moreover, these results are accompanied by charge density distribution simulations.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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