First-principles prediction of electronic transport in fabricated semiconductor heterostructures via physics-aware machine learning

First-principles techniques for electronic transport property prediction have seen rapid progress in recent years. However, it remains a challenge to predict properties of heterostructures incorporating fabrication-dependent variability. Machine-learning (ML) approaches are increasingly being used to accelerate design and discovery of new materials with targeted properties, and extend the applicability of first-principles techniques to larger systems. However, few studies exploited ML techniques to characterize relationships between local atomic structures and global electronic transport coefficients. In this work, we propose an electronic-transport-informatics (ETI) framework that trains on ab initio models of small systems and predicts thermopower of fabricated silicon/germanium heterostructures, matching measured data. We demonstrate application of ML approaches to extract important physics that determines electronic transport in semiconductor heterostructures, and bridge the gap between ab initio accessible models and fabricated systems. We anticipate that ETI framework would have broad applicability to diverse materials classes.

Photo-responsive Schottky Diode Behavior of a Donor-Acceptor Co-crystal with Violet Blue Light Emission

Herein, we report the crystal structure, supramolecular structure, electronic transport property and optoelectronic behaviour of a co-crystal made of tetrabromoterephthalic acid (TBTA) and quinoxaline (QUIN) (1:1). The sample has been...

FIRST-PRINCIPLES INVESTIGATION ON BAND STRUCTURE AND ELECTRONIC TRANSPORT PROPERTY OF GALLIUM NITRIDE NANORIBBON

The electronic transport property and band structure of pure gallium nitride, oxygen, fluorine, indium substituted gallium nitride nanoribbon and defect structured GaN nanoribbons are investigated by employing first-principles studies using density functional theory. The band structure of pure GaN and indium substituted GaN nanoribbon shows a semiconducting nature. The oxygen, fluorine substituted GaN and defect structured GaN results in metallic behavior. The density of states provides the insight for the localization of charges in the valence band and conduction band. The substitution of oxygen and fluorine enhance the density of charges in valence band and conduction band. The substitution of indium shows an increase in the peak amplitude in density of states. The presence of defect also increases the density of states. The transport properties are studied in terms of transmission spectrum; pure GaN and indium substituted shows a same trend in transmission. In contrast, the transmission can be enhanced by the substitution of oxygen, fluorine and defect in nanoribbon. The information provided in the present study will pave its way to tailor a new material of GaN nanostructures with improved performance in the optoelectronic devices.