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53 papers · 1 filter
Multi-wavelength Spin Dynamics of Defects in Hexagonal Boron Nitride
Ivan Zhigulin, Nicholas P. Sloane, Benjamin Whitefield +3
Optically addressable solid-state spin defects are essential platforms for quantum sensing and information processing. Recently, single spin defects with combined S = 1 and S = 1/2…
Bgolearn: a Unified Bayesian Optimization Framework for Accelerating Materials Discovery
Bin Cao, Jie Xiong, Jiaxuan Ma +11
Efficient exploration of vast compositional and processing spaces remains a major challenge in accelerated materials discovery. Bayesian optimization (BO) provides a principled app…
Chemical control of polymorphism and ferroelectricity in PbTiO3 and SrTiO3 monolayers and bilayers
Shaowen Xu, Jeffrey R. Reimers, Fanhao Jia +1
Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many app…
Reliable Density Functional Theory Predictions of Bandgaps for Materials
Chenxi Lu, Musen Li, Michael J. Ford +3
We consider methods for optimizing the bandgap calculation of 3D materials, considering 340 sample materials. Examined are the effects of the choice of the pseudopotential to descr…
Nanostructured BiVO4 Photoanodes Fabricated by Vanadium-infused Interaction for Efficient Solar Water Splitting
Amar K. Salih, Abdul Zeeshan Khan, Qasem A. Drmosh +5
Bismuth vanadate (BiVO4) has emerged as a highly prospective material for photoanodes in photoelectrochemical (PEC) water oxidation. However, current limitations with this material…
Dynamic Nanodomains Dictate Macroscopic Properties in Lead Halide Perovskites
Milos Dubajic, James R. Neilson, Johan Klarbring +26
Empirical A-site cation substitution has advanced the stability and efficiency of hybrid organic-inorganic lead halide perovskites solar cells and the functionality of X-ray detect…