Atomistic modeling of interfaces in III–V semiconductor superlattices

Abstract

Semiconductor heterostructures are well characterized experimentally and provide a solid basis for electronic and optoelectronic devices ranging from single interface to complex superlattice structures. Yet, structural and electronic models commonly describe the material properties in a continuum approach, which neglects the crystalline structure, as well as potential local variations of the composition and resulting strain. Empirical interaction potentials provide an efficient way to model chemical bonds and therefore allow a structural description of multi‐layer structures. This work provides a detailed introduction on methods to minimize the total energy of semiconductor heterostructures at an atomistic level. We present an algorithm to minimize the total energy and generate optimized interface configurations. The relaxed structures are then evaluated with respect to interfacial strain, where different strain calculation methods are evaluated and compared with experimental data.

Silver Phosphate/Graphitic Carbon Nitride as an Efficient Photocatalytic Tandem System for Oxygen Evolution

“…At 25 °C, the ionic conductivity of the composite with 35–45 mol % Al 2 O 3 (10 −5 S cm −1 ) is two orders of magnitude higher than that of pure AgI (10 −7 S cm −1 ) 5. Following this pioneering work, many papers have been published on ionic conducting materials based on salt–oxide composites, such as CuCl–Al 2 O 3 ,6, 7 CaF 2 –Al 2 O 3 ,8 AgBr–Al 2 O 3 ,9, 10 LiBr–Al 2 O 3 ,11 lithium halide‐based quaternary compounds,12 Li 2 SO 4 –Al 2 O 3 13 and other systems 14. Maier made a comprehensive research on the conduction mechanism of the salt–oxide composite materials and the enhanced ionic conductivity is attributed to the defects in the space charge layer at the salt–oxide interfaces 9.…”

“…Following this pioneering work, many papers have been published on ionic conducting materials based on salt–oxide composites, such as CuCl–Al 2 O 3 ,6, 7 CaF 2 –Al 2 O 3 ,8 AgBr–Al 2 O 3 ,9, 10 LiBr–Al 2 O 3 ,11 lithium halide‐based quaternary compounds,12 Li 2 SO 4 –Al 2 O 3 13 and other systems 14. Maier made a comprehensive research on the conduction mechanism of the salt–oxide composite materials and the enhanced ionic conductivity is attributed to the defects in the space charge layer at the salt–oxide interfaces 9. 15 16 He also emphasised that the implementation of a high density of interfaces can lead to a substantial impact on the overall or even local ionic transport properties of solids 17.…”

A Numeric Approach for Investigating Electron Dynamics in Zinc‐Blende Semiconductor Heterostructures

“…Then the generated relaxed heterostructure interfacial strain can be evaluated while relaxation is performed with the Metropolis Monte Carlo scheme. [5] Our study involves computational and numerical analysis of conventional zinc-blende semiconductors. To address the impact of interface strain on charge transport, we created a supercell where two semiconductors form an interface.…”

“…Then the generated relaxed heterostructure interfacial strain can be evaluated while relaxation is performed with the Metropolis Monte Carlo scheme. [ 5 ]…”