Beyond Ideal Crystals: The Case For Scale In Atomistic Modeling


Almost all computer simulations face the same trade-off: larger models can be more realistic and therefore more useful, but they also take longer to run. Engineers and scientists are therefore faced with an almost daily challenge of choosing a model that is detailed enough to capture the important details without making the calculation impractically expensive. "All models are wrong, but some... » read more

Materials Modeling Of Superconducting Qubits In Quantum Computers


While the concept of quantum computing has been discussed for more than 40 years, only recently have experiments indicated that a practical quantum computer may be possible. Recent developments in this area have captured headlines with dramatic claims—and equally dramatic rebuttals. Google’s Willow chip demonstrated error-corrected operations in late 2024, while D-Wave’s assertion of quan... » read more

Electrical Properties of ML and BL MoS2 GAA NS FETs With Source/Drain Metal Contacts (NYCU)


A new technical paper titled "Electrical Characteristics of ML and BL MoS2 GAA NS FETs With Source/Drain Metal Contacts" was published by researchers at National Yang Ming Chiao Tung University. Abstract "This paper reports source/drain (S/D) contact issues in monolayer and bilayer (BL) MoS2 devices through density-functional-theory (DFT) calculation and device simulation. We begin by ana... » read more

Transition-Metal Nitride Halide Dielectrics for Transition-Metal Dichalcogenide Transistors


Abstract "Using first-principles calculations, we investigate six transition-metal nitride halides (TMNHs): HfNBr, HfNCl, TiNBr, TiNCl, ZrNBr, and ZrNCl as potential van der Waals (vdW) dielectrics for transition metal dichalcogenide (TMD) channel transistors. We calculate the exfoliation energies and bulk phonon energies and find that the six TMNHs are exfoliable and thermodynamically stabl... » read more