Synopsys QuantumATK at APS 2019

Synopsys QuantumATK at APS March Meeting 2019

Date: March 4-8, 2019

Location: Boston, Massachusetts

American Physical Society (APS) Meetings attract more than 11,000  physicists, scientists, and students. APS’ program covers groundbreaking research from industry, academia, and major labs.



Meet With Synopsys QuantumATK

Kurt Stokbro, Director at Synopsys, will give a talk “Efficient first-principles calculation of phonon assisted photocurrent in large-scale solar cell devices”

Session K47: Photovoltaics – Solar Energy Conversion I

Day: March 6, 2019 (Wednesday)

Time: 9.12 AM – 9:24 AM

Room: 213

Abstract: We present a straightforward and computationally cheap method to obtain the phonon-assisted photocurrent in large-scale devices from first-principles transport calculations[1]. The photocurrent is calculated using nonequilibrium Green's functions with light-matter interaction from the first-order Born approximation while electron-phonon coupling (EPC) is included through special thermal displacements (STD). We apply the method to a silicon solar cell device and demonstrate the impact of including EPC in order to properly describe the current due to the indirect band-to-band transitions. The first-principles results are successfully compared to experimental measurements of the temperature and light intensity dependence of the open-circuit voltage of a silicon PhotoVoltaic (PV) module [1]. We use the method to predict the solar cell efficiency of new Janus type 2D devices [2] and show that they outperform the silicon PV module. This work represents a recipe for computational characterization of future PV devices including the combined effects of light-matter interaction, phonon-assisted tunneling and the device potential at finite bias from the level of first-principles simulations.

[1] M. Palsgaard, T. Markussen, T. Gunst, M. Brandbyge, and K. Stokbro, "Efficient First-Principles Calculation of Phonon-Assisted Photocurrent in Large-Scale Solar-Cell Devices", Phys. Rev. App. 10, 014026 (2018)

[2] M. Palsgaard, T. Gunst, T. Markussen, K. S. Thygesen, and M. Brandbyge, "Stacked Janus Device Concepts: Abrupt pn-Junctions and Cross-Plane Channels", Nano Lett. 18, 7275 (2018)


Kurt will be happy to meet with you and discuss your atomic-scale modeling needs. If you wish to arrange a meeting, please contact us at