Atreyo Mukherjee publishes his first paper on “Hole transport in selenium semiconductors using density functional theory and bulk Monte Carlo.” Congratulations Atreyo!

In this paper, we have considered effective mass approximations in the case of phonon-limited hole transport in selenium semi-conductors combined with simulated deformation potentials and Monte Carlo (MC) solutions to the Boltzmann transport equation (BTE). This method allows us to obtain microscopic access to carrier trajectories and relaxation dynamics, driven by acoustic and optical phonons, and ultimately calculate the low-field differential drift mobility and observe high field runaway effects. We first utilized density functional theory (DFT) simulations to calculate the density of states and acoustic/optical deformation potentials for the crystalline phases.

In general, we showed how holes in selenium can undergo both elastic (momentum relaxation) and inelastic (energy and momentum relaxation) collisions and yet get “hot,” thus gaining energy at a higher rate from the electric field than they lose to the lattice vibrations in the form of phonon scattering.

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