Babar, Vasudeo Pandurang; Vovusha, Hakkim; Schwingenschlögl, Udo(ACS Applied Nano Materials, American Chemical Society (ACS), 2019-09-10)[Article]
First-principles calculations are performed to compare the adsorption of CO, NH3, NO, and NO2 molecules on monolayer, bilayer, and heterobilayer MoS2 and WS2, using van der Waals corrected density functional theory. Only minor differences are demonstrated for the adsorption behaviors of the monolayer and bilayer systems despite fundamental differences in the electronic structure (direct versus indirect band gap). We also show that NO2 binds stronger to the sensor materials than the other gas molecules, resulting in enhanced charge transfer. Adsorption of paramagnetic NO and NO2 has significant impact on the electronic states, in contrast to adsorption of nonmagnetic CO and NH3.
Gandi, Appala; Alshareef, Husam N.; Schwingenschlögl, Udo(Chemistry of Materials, American Chemical Society (ACS), 2016-03-02)[Article]
We present the first report in which the thermoelectric properties of two-dimensional MXenes are calculated by considering both the electron and phonon transport. Specifically, we solve the transport equations of the electrons and phonons for three MXenes, M2CO2, where M = Ti, Zr, or Hf, in order to evaluate the effect of the metal M on the thermoelectric performance. The lattice contribution to the thermal conductivity, obtained from the phonon life times, is found to be lowest in Ti2CO2 and highest in Hf2CO2 in the temperature range from 300 K to 700 K. The highest figure of merit is predicted for Ti2CO2 . The heavy mass of the electrons due to flat conduction bands results in a larger thermopower in the case of n-doping in these compounds.
Gandi, Appala; Schwingenschlögl, Udo(Chemistry of Materials, American Chemical Society (ACS), 2014-11-13)[Article]
The potential of WS2 as a thermoelectric material is assessed. The electronic contribution to the thermoelectric properties is calculated within the constant relaxation time approximation from the electronic band structure, whereas the lattice contribution is evaluated using self-consistently calculated phonon lifetimes. In addition, the dependence of the lattice thermal conductivity on the mean free path of the phonons is determined.
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