Efficient Strategy to Enhance the Photocatalytic Activity of Ir-doped SrTiO3 : A Hybrid DFT Approach

Photocatalytic water splitting using sunlight is one of the most promising approaches to produce hydrogen, for which an increasing focus has been directed towards band gap engineering of the existing...

Inverse design of two-dimensional materials with invertible neural networks

The ability to readily design novel materials with chosen functional properties on-demand represents a next frontier in materials discovery. However, thoroughly and efficiently sampling the entire design space in a computationally tractable manner remains a highly challenging task. To tackle this problem, we propose an inverse design framework (MatDesINNe) utilizing invertible neural networks which can map both forward and reverse processes between the design space and target property. This approach can be used to generate materials candidates for a designated property, thereby satisfying the highly sought-after goal of inverse design. We then apply this framework to the task of band gap engineering in two-dimensional materials, starting with MoS2. Within the design space encompassing six degrees of freedom in applied tensile, compressive and shear strain plus an external electric field, we show the framework can generate novel, high fidelity, and diverse candidates with near-chemical accuracy. We extend this generative capability further to provide insights regarding metal-insulator transition in MoS2 which are important for memristive neuromorphic applications, among others. This approach is general and can be directly extended to other materials and their corresponding design spaces and target properties.

Optoelectronic Properties of Atomically Thin MoxW(1-x)S2 Nanoflakes Probed by Spatially-Resolved Monochromated EELS

Band gap engineering of atomically thin two-dimensional (2D) materials has attracted a huge amount of interest as a key aspect to the application of these materials in nanooptoelectronics and nanophotonics. Low-loss electron energy loss spectroscopy has been employed to perform a direct measurement of the band gap in atomically thin MoxW(1−x)S2 nanoflakes. The results show a bowing effect with the alloying degree, which fits previous studies focused on excitonic transitions. Additional properties regarding the Van Hove singularities in the density of states of these materials, as well as high energy excitonic transition, have been analysed as well.