Phonon thermal transport in Bi2Te3 from first principles
نویسندگان
چکیده
منابع مشابه
Ab initio and molecular dynamics predictions for electron and phonon transport in bismuth telluride
Phonon and electron transport in Bi2Te3 has been investigated using a multiscale approach, combining the first-principles calculations, molecular dynamics MD simulations, and Boltzmann transport equations BTEs . Good agreements are found with the available experimental results. The MD simulations along with the Green-Kubo autocorrelation decay method are used to calculate the lattice thermal co...
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The successful exfoliation of atomically-thin bismuth telluride (Bi2Te3) quintuple layer (QL) attracts tremendous research interest in this strongly anharmonic quasi-two-dimensional material. The thermal transport properties of this material are not well understood, especially the mode-wise properties and when it is coupled with a substrate. In this work, we have performed molecular dynamics si...
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تاریخ انتشار 2014