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73 papers · 1 filter
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…
Broken intrinsic symmetry induced magnon-magnon coupling in synthetic ferrimagnets
Mohammad Tomal Hossain, Hang Chen, Subhash Bhatt +5
Synthetic antiferromagnets offer rich magnon energy spectra in which optical and acoustic magnon branches can hybridize. Here, we demonstrate a broken intrinsic symmetry induced co…
Uncovering liquid-substrate fluctuation effects on crystal growth and disordered hyperuniformity of two-dimensional materials
S. K. Mkhonta, Zhi-Feng Huang, K. R. Elder
We investigate the growth of two-dimensional (2D) crystals on fluctuating surfaces using a phase field crystal model that is relevant on atomic length and diffusive time scales. Mo…
Influence of dislocations in multilayer graphene stacks: A phase field crystal study
K. R. Elder, Zhi-Feng Huang, T. Ala-Nissila
In this work the influence of dislocations in multiplayer graphene stacks (up to six layers) is examined. The study is conducted through a recently developed Phase Field Crys…