Q: Why 2D materials are better than other implementations of qubits? A: 2D solid inorganic semiconductor and semimetal materials promise all benefits of today's integrated circuit technology. What is missed1: Knowledge on synthetic motifs leading to increase operational temperature permitting ling-living quantum coherencies. What is missed2: Understanding of mechanisms of dephasing in 2D materials. The first principles modeling electron-phonon interaction in promising 2D materials is delayed. Why? Beacause interaction drastically depend on momentum, and momentum dispersion. This work reports dynamics of electronic excitations in 2D materialsd with simultaneous account of both Magnetic field dynamics (cyclotron orbitals) as well as dissipation of enectonic energy and dephasing of electronic coherencies. All first principles modeling and processing of data are performed in momentum space. Nonadiabatic couplings are computed on the fly, in presence of spin-orbit coupling and momentum dispersion. An arrangement of numeric experiment uses concept of 2D coherent states as initial condition, localized in momentum space. Dynamics is computed by time propagation of density matrix with external magnitic field and di. This work reports qualitatively different regimes of quantum dynamics for limiting cases of temperature and transversal magnetic field. (i) Zero temperature and zero magnetic field lead to steady, non-changing distribution in momentum space. (ii) Zero temperature and high value of B-field leads to sharp shaped cyclotron orbitals. (iii) High/ambient temperature and zero value of B-field facilitate migrtation of the distribution towards minimum of the 2D band in momentum space (gamma point for Bi2Te3). All other intermediate value regimes demonstrate formation of interference patterns with nodal stricture in radial and asimuthal directions.

Dephasing time for landau levels in 2D materials: Bi2Te3, graphene, and Dion-Jackobson 2D perovskites by excited state nonadiabatic dynamics

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.