Dynamic modulation of electric and magnetic toroidal dipole resonance and light trapping in Si-GSST hybrid metasurfaces.

The weak coupling of a toroidal dipole (TD) to an electromagnetic field offers great potential for the advanced design of photonic devices. However, simultaneous excitation of electric toroidal dipoles (ETDs) and magnetic toroidal dipoles (MTDs) is currently difficult to achieve. In this work, we propose a hybrid metasurface based on Si and phase transition material (GSST), which is formed by four Si columns surrounding a GSST column and can simultaneously excite two different TD (ETD and MTD) resonances.

Model of BN Response under External Electric Field: Geometry, Electronic Properties, Reaction Activity.

In this paper, we performed the ωB97XD/def2-TZVP method with a density functional theory study on the boron-nitrogen (BN) analogues of cyclo[18]carbon. The geometric structure, polarization properties, and excitation effect were calculated in the presence of an external electric field (EEF). Furthermore, the dual descriptor and Fukui function matrices were employed to predict the tendency towards the electrophilic or nucleophilic reactions of BN under varying EEF strengths.

Study on the properties of perovskite materials under light and different temperatures and electric fields based on DFT.

The photoelectric conversion efficiency of perovskite solar cells has improved rapidly, but their stability is poor, which is an important factor that restricts their commercial production. This paper studies the physical and chemical stability of perovskite solar cells based on first principles. It is well known that methylamido lead iodide compounds and methylamino lead iodide compounds are easily degraded into NHCH[double bond, length as m-dash]NHI, CHNHI and PbI.

Molecular Dynamics Simulations of Ether- and Ester-Linked Phospholipid Bilayers: A Comparative Study of Water Models.

Membrane dipole potential influences a variety of important biological processes involving cell membranes. Because it is quite challenging to directly measure the membrane dipole potential in experiments, molecular dynamics (MD) simulation has emerged as a powerful tool for a reasonable prediction of the dipole potential. Although MD predictions agree well with experiments about the sign of the dipole potential, the magnitude of the dipole potential varies significantly with the force field parameters.