Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session R19: Density Functional Theory and Beyond III
8:00 AM–11:00 AM,
Thursday, March 18, 2021
Sponsoring Units: DCOMP DCP DCMP DPOLY
Chair: Koblar Jackson, Central Michigan Univ
Abstract: R19.00005 : Band-gap of bulk solids and two-dimensional bent nanoribbons from first-principles*
8:48 AM–9:00 AM
Niraj K Nepal
Two dimensional materials (2D) are of interest due to their remarkable physical and chemical properties. Bending is the computationally efficient route to tune fundamental/optical gaps for device functionality . Accurately predicting band-gaps is one of the critical challenges in density functional theory (DFT). In this work, we test the band-gap of bulk solids and 2D materials from semi-local functionals and the hybrid HSE06 functional. In addition, we use the GW approach. GW provides the most physically grounded way to accurately predict the band-gaps on the basis of quasiparticle energies with a high computational cost. We are particularly focusing on non-empirical meta-GGA functionals developed for band-gap prediction , as computationally cheaper alternatives to hybrid functionals and GW approximations. We are investigating how the accuracy of such meta-GGAs can be improved for the band-gap of low-dimensional materials.
 L. Yu, A. Ruzsinszky, J.P. Perdew, Nano Lett. 16, 2444 (2016)
 T. Aschebrock and S. Kümmel, Phys. Rev. Research, 1, 033082 (2019)
*Work is supported by DOE-BES DE-SC0021263.
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