2022 Workshop on Recent Developments in Electronic Structure (ES22) Poster Session

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Author: Jardine, Malcolm - University of Pittsburgh

Title: Electronic structure of the InSb/CdTe/αSn interface: using CdTe as a barrier using DFT

Abstract: The discovery and design of new inorganic interfaces with desirable properties for semiconductor, spintronic, and quantum devices offers a path to new device functionalities. We study the InSb-CdTe-αSn interface via density functional theory (DFT).  InSb is a backbone material of Majorana devices for topological quantum computing and Sn provides the superconductivity that is necessary for inducing Majorana Zero Modes. CdTe is explored tunnel barrier material to help control the coupling between InSb and Sn. The PBE+U method is used, with the Hubbard U parameters found via a machine-learned Bayesian optimization algorithm allowing the simulation of large interfaces. The results of DFT simulations, such as band offsets at the interfaces and the effects of varying the CdTe thickness, will be shown. Namely how many layers of CdTe is needed to act as an effective barrier to electronic effects.

Other authors: Purkayastha, Amrita - U Pitt. Dardzinski, Derek, Yu, Maituo, Marom, Noa - CMU. Chen, A.-H, Hocevar, Moïra - Grenoble Alpes CNRS. Hao, Yu, Palmstrøm, Chris - UC Santa Barbara


Electronic structure of the InSb/CdTe/aSn interface: using CdTe as a barrier using DFT