269 citations · 886 across the 25 of their papers we have counts for
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First-Principles Analysis of Chirality-Induced Spin Selectivity at Molecule-Metal Interfaces in Photoemission
Amos Afugu, Gyanu P. Kafle, Zhen-Fei Liu
Spin-resolved photoelectron spectroscopy (PES) probes chirality-induced spin selectivity (CISS), yet it remains unclear whether the measured spin polarization reflects molecular ch…
Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
Aurélie Champagne, Olugbenga Adeniran, Jonah B. Haber +3
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most…
Phonon-assisted photoluminescence of bilayer MoS from first principles
Gyanu P. Kafle, Zhen-Fei Liu
In indirect band gap materials, phonon-assisted processes are key mechanisms for photoluminescence (PL). Using a first-principles many-body approach, we systematically investigate…
Accelerating GW calculations of point defects with the defect-patched screening approximation
Du Li, Zhen-Fei Liu, Li Yang
The GW approximation has been widely accepted as an ab initio tool for calculating defect levels with many-electron effect included. However, the GW simulation cost increases drama…
Density functional descriptions of interfacial electronic structure
Zhen-Fei Liu
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding proble…
Dielectric screening at TMD:hBN interfaces: Monolayer-to-bulk transition, local-field effect, and spatial dependence
Olugbenga Adeniran, Zhen-Fei Liu
The dielectric effects of a substrate have been shown to be important in modulating the electronic properties of an adsorbate, especially in van der Waals heterostructures. Here, u…