Developing Atomistic Transport Calculations Semiconductor Materials
Listed on 2026-10-25
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Research/Development
Research Scientist, Data Scientist -
Engineering
Research Scientist
The Material Measurement Laboratory of the National Institute of Standards and Technology (NIST) is seeking qualified persons (U.S. citizens preferred) to develop a multi-scale modeling infrastructure for the predicting the properties and performance of advanced semiconductor materials and devices via atomistic simulations to obtain transport properties via non-equilibrium Green’s function (NEGF) techniques. Some of the key properties include conductance, I-V characteristics and transmission spectra.
A key aspect of this work will be exploring how defects impact the transport properties of industrially relevant semiconductor interfaces. The systems of interest include gate-all-around transistors (Si/SiO2), high power devices (SiC/SiO2) and high electron mobility transistors (GaN/AlGaN).
- Develop comprehensive workflow to conduct high-throughput NEGF calculations to obtain conductance, I-V characteristics and transmission spectra for semiconductor interfaces.
- Perform simulations using atomistic (electronic structure and transport) software such as VASP, Quantum Espresso, GPAW, DFTB+, SIESTA/Tran Siesta, QuantumATK, or similar codes, and perform data analysis, to investigate relevant material properties.
- Use NEGF in conjunction with machine learning techniques to study electronic transport phenomena at a larger scale.
- Present results at internal meetings and occasional meetings with external stakeholders.
- Ph.D. in Materials Science and Engineering or a related field.
- Experience with DFT and atomistic transport software: VASP, Quantum Espresso, GPAW, DFTB+, SIESTA/Tran Siesta, QuantumATK.
- Python programming, and experience with machine learning techniques.
- Excellent written and oral communication skills are required for collaboration and should be evident in archival publications.
This opportunity is to be an associate researcher in the NIST Material Data Division for a term of 1 year, with options to renew. Associate researchers are NOT Federal Employees, but they work along with NIST researchers and with NIST’s world-class instrumentation. Relocation expenses will not be provided. U.S. citizens hired into associate positions may have the opportunity to seek longer term Federal Employment.
Between $82,000 and $87,000, based on qualifications and experience
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