Fawei Zheng

The successful growth of non–van der Waals (vdW) group-III nitride epilayers on vdW substrates not only opens an unprecedented opportunity to obtain high-quality semiconductor thinfilm but also raises a strong debate for its growth mechanism. Here, combining multiscale computational approaches and experimental characterization, we propose that the growth of a nitride epilayer on a vdW substrate, e.g., AlN on graphene, may belong to a previously unknown model, named hybrid vdW epitaxy (HVE).

The lattice thermal conductivity (LTC) of ZrSe2, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation (BTE). In this approach, the phonon quasiparticle picture of each normal mode can be obtained directly by the velocity autocorrelation function and its power spectrum projected in q space.

We systematically investigated the effects of charge doping and strain on monolayer Fe3GaTe2 and proposed three new novel two-dimensional magnetic materials: monolayer Fe3GaX2 (X = I, Br, Sb). We found that both strain and charge doping can tune the magnetic interactions, and tuning by charge doping is more significant. Differential charge analysis revealed that the doped charges predominantly accumulate around the Te atoms.