Projects Details

First-principle simulation of material properties enabling high-performance infrared detectors and emitters

Project Number 895289   
Principal Investigator Michael Waltl
Scientists/Scholars Mohammad Dehghani
Pedram Khakbaz
Scientific Fields Computational Material Science (30%)
Modeling and Simulation (30%)
Nanoelectronics (40%)
Keywords Optical devices, Semiconductor Alloys, Density Functional Theory, Band structure, Carrier Mobility
Approval Date 12. July 2022
Start of Project 8. January 2023


The continued miniaturization of microelectronic components over the last several decades has paved the way for developing complete and integrated electronic applications on a single chip, i.e., so-called system-on-chip (SoC) solutions. An emerging technology for SoC integration is micro-spectrometers which exhibit considerable potential for environmental and agricultural monitoring. As such, infrared (IR) spectrometers are widely used to analyze the composition of a large variety of liquids and gases, but also thin films of solid materials. A considerable benefit of integrated IR spectrometers is the low form-factor and weight, enabling them to be directly integrated into handheld devices, unattended vehicles, or wearable electronic systems. The core elements of IR spectrometers are optical emitters and detectors, which are embedded into the chip during fabrication. State-of-the-art IR detectors are based on tertiary materials such as InGaAs. However, recently novel material systems based on quaternary semiconductor alloys, e.g., In x Ga 1-x AsySb1-y , have been proposed for IR detectors. Since the composition of quaternary alloys can be varied in a two-dimensional space, an extensive parameter set determines the material’s behavior, making a purely experimental approach for optimizing the material composition to exploit its full potential unfeasible. Within SiMatProp a novel simulation toolchain considering ab-initio and Monte Carlo (MC) methods will be developed to investigate novel quaternary semiconductor alloys and their application to IR detectors. From the simulations electronic material and transport properties, i.e., carrier mobility amongst others, will be extracted for varying compositions, doping concentrations and geometries which will provide valuable input for device engineers. The approach followed in SiMatProp makes the entire development process more time-efficient and will lead to a significant reduction in the overall development costs and will also help to reduce the time-to-market.