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Lattice Dynamics Decoded: A Complete Raman Fingerprint for LaInO3

/ Scientific Highlight

LaInO3 is emerging as a key substrate for boosting the electron mobility of the transparent conductive oxide BaSnO3, yet its fundamental lattice dynamics had remained poorly characterized. This highlight covers new work from PDI, along with collaborators from the Leibniz-Institut für Kristallzüchtung (IKZ) and Swansea University, that combines polarization-resolved Raman spectroscopy with DFT calculations to deliver a complete symmetry-assigned map of the material's phonon modes.
Color-map plots of polarization-angle-resolved Raman spectra of LaInO3, showing intensity vs. Raman shift for parallel and crossed polarization configurations, with periodic angular oscillations in peak intensity. Side panels highlight the sinusoidal intensity variation of a single mode at 401 cm⁻¹ (B2g⁵) with polarization angle.

A Common Yardstick: Benchmarking Nonlinear Light Generation Across Four 2D Semiconductors

/ Scientific Highlight

Transition metal dichalcogenide monolayers (TMDCs) like WS2 and MoS2 are prized for their ability to efficiently double the frequency of light, but reported values for this effect vary wildly across studies using different substrates and conditions. This highlight covers new work that puts four TMDCs side by side on the same simple glass platform, situates the results against the existing literature, and delivers a self-consistent benchmark for choosing the right material for nonlinear photonic devices.
Illustration of incoming light (ω) hitting a monolayer semiconductor on a glass substrate and emerging as light at twice the frequency (2ω). On the right, four plots show the second-order nonlinear response of WS₂, WSe₂, MoS₂ and MoSe₂ as a function of pump energy.

Closing the Loop: Simulations Reveal Why a Small Chemistry Change Reshapes Thin-Film Growth

/ Scientific Highlight

A subtle shift in growth chemistry, richer in tin or richer in selenium, can be the difference between a scattered island film and a smooth, continuous one. This highlight explores how new work combining MBE growth, atomic-scale simulations, and machine learning traces this sensitivity down to how tin and selenium behave differently on the growing surface, and closes the loop from growth conditions to atomic mechanism to observed structure and back again.
Side-by-side atomistic simulation snapshots comparing surface growth on a substrate: left panel shows dense, uniform coverage of orange/gold atoms; right panel shows pink atoms clustering unevenly into islands, leaving bare patches of the underlying grey lattice exposed.

PDI Wins Second NSF–DFG DMREF Award: AI-Driven Platform for 2D Materials Discovery

/ Announcements

PDI is pleased to announce its second successful award under the NSF–DFG Designing Materials to Revolutionize and Engineer our Future (DMREF) program. The newly funded project, "AI-Driven Platform for 2D Materials Synthesis and Discovery," is co-led at PDI by Assoc. Prof. Nadire Nayir, Head of PDI's Computational Materials Science Group (COMMAT). The project marks an important milestone in PDI's strategic expansion into AI-enabled and data-driven materials research.

Flowchart showing an AI-assisted materials research workflow connecting human and machine decision-making with physical and digital MOCVD experiments and a shared database.
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