Core properties and the role of screw dislocations in the bulk n-type conductivity in InN

文献情報

出版日 2019-07-01

DOI 10.1039/C9CP02062D

インパクトファクター 3.676

著者

Imad Belabbas, Laurent Pizzagalli, Joseph Kioseoglou, Jun Chen

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要旨

First principles calculations, based on density functional theory, have been carried out to investigate the role of screw dislocations in the bulk n-type conductivity which is usually observed in indium nitride. Energetics, atomic and electronic structures of different core configurations of dislocations, running along the [0001] polar or along the [110] non-polar direction, have been determined and compared. This enabled inspection of the modifications in the properties of screw dislocations when the growth direction is changed. For the c-type screw dislocation, the configuration with a double 6-atom ring, involving wrong bonds was revealed as a ground state configuration, and for the a-type screw dislocation, the shuffle configuration was found to be energetically favoured over glide ones. Unlike core configurations of the a-type screw dislocation, those of the c-type screw dislocation have their Fermi levels pinned in the conduction band and thus act as a source of non-intentional n-type conductivity. This demonstrates that eliminating the contribution of screw dislocations to the n-type conductivity can be achieved by growing wurtzite InN along the non-polar direction.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.

Core properties and the role of screw dislocations in the bulk n-type conductivity in InN

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