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Understanding the physical chemistry properties of BaxSr1-xTiO3 using ReaxFF based Molecular Dynamics Simulations

Understanding the physical chemistry properties of BaxSr1-xTiO3 using ReaxFF based Molecular Dynamics Simulations

Project Summary: An understanding of the surface chemistry of substrates used as support for 2D-chalcogenide growth is essential for controlling the synthesis of these materials. As such, we need computational methods that can be used to study the reaction dynamics of these support materials.

Atomic-Level Structure Determines Electron–Phonon Scattering Rates in 2-D Polar Metal Heterostructures

Atomic-Level Structure Determines Electron–Phonon Scattering Rates in 2-D Polar Metal Heterostructures

Project Summary: The performance of nanoscale metals in applications such as plasmonics, photodynamic therapy, and photocatalysis is influenced by their ability to absorb and transduce energy to their surroundings. In this study, we measured the non-equilibrium carrier dynamics in an air-stable 2-D polar metal heterostructures.

Understanding The Physical Chemistry Properties Of BaxSr1-XTiO3 Using ReaxFF Based Molecular Dynamics Simulations

2021 In-House Research Highlights

What Has Been Achieved:

We developed and validated a ReaxFF description for Ba/SrTiO3 perovskites.

Importance of the Achievement:

These ReaxFF parameters can be straightforwardly combined with existing ReaxFF descriptions for Mo/W/Se/S/C/O/H, enabling simulations of MoWSeS-material growth on STO support.

Unique Feature(s) of the MIP that Enabled this Achievement:

This work responds to a continuing external user interest in ReaxFF parameters for 2D materials and their growth substrates

Spin-Charge Interconversion In A Dirac Semimetal

2021 In-House Research Highlights

What Has Been Achieved:

We used MBE to Dirac semimetal/ferromagnet metal (Cd3As2/Ni0.8Fe0.2) heterostructures and measured spin-charge interconversion using spin pumping and spin torque ferromagnetic resonance. Importance of the Achievement: This work showed efficient spin-charge interconversion in a Dirac semimetal and revealed a surprising enhancement in the interconversion efficiency with an oxidized interface.

Unique Feature(s) of the MIP that Enabled this Achievement: