We are developing theoretical models to establish structure-property relationship so that novel materials can be designed for targeted applications. This involves investigating materials properties in bulk, alloys and interfaces and their transport properties as a function of defects and impurities. Our primary objective is to tune electronic, thermodynamics and vibrational properties of materials/interfaces/alloys to access improved optical, electronic and thermal properties. A wide range of theoretical methods ranging from density functional theory (DFT) to molecular dynamics (MD) to finite element methods will be used to calculate materials properties and derive the impact of materials engineering on the devise performance.  This work will often collaborate with leading experimental groups, in particular, at NRL.

References

1. S. Mukhopadhyay*, Brian D Wirth; “Revisiting W–ZrC interfaces: A first principles study” J. Appl. Phys. 132, 035301, (2022).

2. S. Mukhopadhyay*, C. T. Ellis, D. C. Ratchford, E. M. Jackson, J. G. Tischler, T. L. Reinecke, M. D. Johannes*; “Natural hyperbolicity in bulk calcite” J. Appl. Phys. 130, 143101 (2021).

3. S. Mukhopadhyay*, D. S. Parker, B. C. Sales, A. Puretzky, M. A. McGuire, L. Lindsay*; “Two-channel model for ultralow thermal conductivity of crystalline Tl3VSe4”, Science 360, 1455–1458 (2018). 

4. S. Mukhopadhyay, T. Thompson, J. Sakamoto, A. Huq, J. Wolfenstine, J. L. Allen, N. Bernstein, D. A. Stewart, M. D. Johannes; “Structure and stoichiometry in supervalent doped Li7La3Zr2O12” Chem. Mater. 27, 3658 (2015).

key words

Keywords: Semiconductors; Superlattices; Phonons; Surfaces; Interfaces; Spins; Materials science; Transport properties; Optical properties; 2D materials; Graphene; Thermal transport; Thermoelectric materials. Finite-element methods; Machine learning methods; Device simulation; Materials design; DFT; MD; AIMD.

Citizenship:  Open to U.S. citizens and permanent residents

Level:  Open to Postdoctoral applicants