Materials Modeling for Electronics Innovation

Modeling and simulation provides unique opportunity to study the structural, mechanical, electronic, optical and thermodynamic properties of organic molecules and is used extensively to design the next breakthrough electronic devices based on these materials. Two such examples are research into peroskovites and OLED materials.

BIOVIA Materials Studio supports the characterization and development of existing and novel materials for display including OLED, organic semiconductors and beyond.

Peroskovites as replacement for traditional silicon based photovoltaic cells promise more efficient conversion of light energy into electricity and significantly more flexible options for manufacture. However challenges remain in extending the lifetime of these materials, which are prone to degradation, and in replacing toxic components. OLEDs as light sources and as display technologies need developments in multiple areas to increase the efficiency, lifetime, and performance and reduce manufacturing costs. Development of blue emitter materials that allow for improved stability and efficiency, and methods to efficiently extract the light generated are two key challenges.

OLEDs
Photovoltaics & Perovskites

OLEDs

Predict photo luminescence
Predict Fluorescence and Phosphorescence
Electron transport calculation using Green’s Function methods to monitor IV curve both for periodic and non-periodic structures
Transmission function calculation at the interface
Charge transport and carrier mobility in organic photo detectors
Charge generation and charge separation process in bulk heterojunction
Band offset and mobility calculation for metal impregnated metal sensors
Polarizability and hyper polarizability for the organics adsorbed over active surfaces
OLED or organic semiconductor’s structure confirmation using solid state NMR simulation
Capability to design the full sandwiched model of electrode and organic device region
Python-based high throughput automated workflows to calculate ground state and excited state properties to automatically generate a database