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First-principles investigation of polytypic defects in InP
Christian Dam Vedel1,2, Søren Smidstrup3, Vihar P Georgiev4
1Device Modelling Group, James Watt School of Engineering, University of Glasgow, Glasgow, UK. christianvedel@hotmail.com.
Scientific Reports
|November 17, 2022
Summary
Polytypic defects in Indium Phosphide (InP) interfaces impact electronic properties. Rotational twin planes are not suitable for quantum wells but enhance conductivity along specific crystal planes.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Solid-State Chemistry
Background:
- Indium Phosphide (InP) exhibits polytypism, existing in Zincblende and Wurtzite crystal structures.
- Interfaces between these phases, particularly rotational twin plane defects, significantly influence InP's electronic characteristics.
Purpose of the Study:
- To investigate the electronic properties of polytypic defects in Indium Phosphide (InP).
- To analyze the band structure transitions and conductivity modifications at Zincblende-Wurtzite interfaces in InP.
Main Methods:
- Utilized complementary first-principles methods: density functional theory (DFT) and non-equilibrium Green's functions (NEGF).
- Focused on interfaces between the Zincblende and meta-stable Wurtzite phases of InP, emphasizing rotational twin plane defects.
Main Results:
- Observed anisotropic band structure transitions across the interface, extending approximately 7 nm.
- Determined that crystal-phase quantum wells require a minimum width of 10 nm, precluding rotational twin planes.
- Found interfaces increase conductivity along the [11[Formula: see text]] plane but reduce it across the [111] plane.
Conclusions:
- Rotational twin plane defects in InP are unsuitable for crystal-phase quantum wells due to anisotropic band transitions.
- Despite reduced conductivity across certain planes, a high density of polytypic defects is desirable for InP, especially in phase-intermixed systems, due to enhanced conductivity along other planes.
