Electronics & digital technologies

Predict electronic, magnetic, and optical properties from first principles.

Tune device performance by exploring the impact of interfaces, dopants and defects.

Model quantum effects: new material classes for faster, smaller, more efficient devices.

Optimize components for telecommunication and laser optics.

Barium Titanate (BaTiO₃): Polyhedral view of the perovskite crystal structure

Electronics giants such as Texas Instruments, Intel, and Samsung use Materials Design simulation, including the industry-leading VASP method, to understand the atomistic and quantum processes powering the digital age. They address key strategic challenges for semiconductor devices, including managing heat dissipation, mitigating electromigration and dielectric breakdown, and engineering interfaces in advanced heterostructures.

For optical and telecommunication devices, scaling bandwidth and data rates requires tight control of materials parameters. Emerging paradigms such as neuromorphic computing, spintronics, and quantum information processing demand entirely new classes of materials with tailored electronic, magnetic, and optical properties.

Materials simulation lets organizations explore this vast design space efficiently, accelerating innovation and reducing cost.

Why Materials Design?

Semiconductors and photovoltaics: band structures, defect states, optical properties.

Coupling and Interfaces: Schottky barrier height and band offsets and their impact on power efficiency

Photonics and optoelectronics: optimize performance by tuning optical properties, dielectric response, defects, and nanoscale interfaces.

Data storage: switching mechanisms for non-volatile memory using ferroelectric materials.

Acoustic RF filters: piezoelectric effects and temperature stability.

Metal Contacts: embrittlement - for example, Cu microstructures.

Device simulations: train AI models from simulations to bridge time and length scales.

Example applications

Case studies

Texas Instruments

Texas Instruments came to Materials Design with a project aimed at reducing the power consumption of transistors. Experimentally, it was found that this could be achieved by introducing oxygen into the gate material. When we modelled this with MedeA, we initially found no effect. Scepticism and slight panic! But further modelling revealed that a single layer of atoms at the metal-dielectric interface was the origin of the effect and not the oxygen inside the gate material. Scepticism was replaced by enthusiasm for modelling.

Reference: Applied Physics Letters 96, 103502 (2010)

Product highlights

MedeA VASP is the gold standard for electronic structure calculations. Study electronic and magnetic properties that determine the behavior of electronic, optical and storage devices. Predict everything from band gaps and dopant levels, to dielectric and piezoelectric properties, to optical spectra and related phenomena.

By analyzing the electronic states near the Fermi level as computed by MedeA VASP, MedeA Electronics predicts transport quantities such as electrical and thermal conductivity as a function of temperature, doping, or carrier density.

MedeA LAMMPS Molecular Dynamics calculations or the MedeA Phonon module help predict the effect of lattice vibrations on heat dissipation.

MedeA Builders create models of metal contacts, interfaces and more.

MedeA Transition State Search computes transition state barriers, for example, for ferroelectric switching.

Our compute engines are optimized for the latest compute hardware, such as GPUs and high-performance computing architectures.

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