Abstract
We present several extensions to the Boltzmann Transport Equation (BTE) solver implemented in QuantumATK. This enables computational efficient simulations of first-principles transport coefficients in linear response to an applied electric field, magnetic field or temperature gradient. We calculate the phonon-limited resistivity in three FCC metals (Gold, Silver and Cobber) with the calculation of scattering rates from the electron-phonon interaction from first-principles. We correctly find that Gold has the highest resistivity while the resitivity of Copper is only slightly larger than that of Silver. In addition, we find that the resistivity of a 1nm diameter Au nanowire is more than doubled as compared to that of bulk Au due to the increased electron-phonon coupling in nanowires. The simulations illustrate the predictive capabilities of the implemented Boltzmann Transport Equation (BTE) solver.
Original language | English |
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Title of host publication | 2018 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) |
Publisher | IEEE |
Publication date | 2018 |
Pages | 79-82 |
ISBN (Electronic) | 978-1-5386-6790-3 |
DOIs | |
Publication status | Published - 2018 |
Event | 2018 International Conference on Simulation of Semiconductor Processes and Devices - Austin, United States Duration: 24 Sept 2018 → 26 Sept 2018 |
Conference
Conference | 2018 International Conference on Simulation of Semiconductor Processes and Devices |
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Country/Territory | United States |
City | Austin |
Period | 24/09/2018 → 26/09/2018 |