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12 papers · 2 filters
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…
Tailoring Semiconductor Lateral Multi-junctions for Giant Photoconductivity Enhancement
Yutsung Tsai, Zhaodong Chu, Yimo Han +9
Semiconductor heterostructures have played a critical role as the enabler for new science and technology. The emergence of transition metal dichalcogenides (TMDs) as atomically thi…
Electron Accumulation and Emergent Magnetism in LaMnO3/SrTiO3 Heterostructures
Zuhuang Chen, Zhanghui Chen, Z. Q. Liu +19
Emergent phenomena at polar-nonpolar oxide interfaces have been studied intensely in pursuit of next-generation oxide electronics and spintronics. Here we report the disentanglemen…
JDFTx: software for joint density-functional theory
Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen A. Schwarz +3
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing…
Sub-Nanometer Channels Embedded in Two-Dimensional Materials
Yimo Han, Ming-Yang Li, Gang-Seob Jung +5
Two-dimensional (2D) materials are among the most promising candidates for next-generation electronics due to their atomic thinness, allowing for flexible transparent electronics a…
Confinement Effects on the Crystalline Features of Poly(9,9-dioctylfluorene)
Jaime Martín, Alberto Scaccabarozzi, Aurora Nogales +3
Typical device architectures in polymer-based optoelectronic devices, such as field effect transistors organic light emitting diodes and photovoltaic cells include sub-100 nm semic…