Advanced Electronic Structure Calculations For Nanoelectronics Using Finite Element Bases and Effective Mass Theory.

Program Document · Sat Jul 01 04:00:00 EDT 2017

OSTI ID:1429801

Gamble, John King ^[1]; Nielsen, Erik ^[1]; Baczewski, Andrew David ^[1]; Moussa, Jonathan Edward ^[1]; Gao, Xujiao ^[1]; Salinger, Andrew G. ^[1]; Muller, Richard P. ^[1]

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1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

This paper describes our work over the past few years to use tools from quantum chemistry to describe electronic structure of nanoelectronic devices. These devices, dubbed "artificial atoms", comprise a few electrons, con ned by semiconductor heterostructures, impurities, and patterned electrodes, and are of intense interest due to potential applications in quantum information processing, quantum sensing, and extreme-scale classical logic. We detail two approaches we have employed: nite-element and Gaussian basis sets, exploring the interesting complications that arise when techniques that were intended to apply to atomic systems are instead used for artificial, solid-state devices.

• Research Organization: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 1429801
• Report Number(s): SAND--2017-7107J; 655084
• Country of Publication: United States
• Language: English