Excited-state properties in low-dimensional structures

GW-calculated quasiparticle band gap, the optical gap (BSE) with excitonic effects included.

Band gap renormalization of doped monolayer MoS2.

The evolution of Interlayer and intralayer excitons in gated bilayer MoS2/WS2.

Polarization properties in two-dimensional materials


The Comparison of the piezoelectric coefficient between monolayer MXs with other typical piezoelectric materials.

Polarization vs temperature of monolayer SnSe and the Currie temperature is around 326 K.

Manipulating atomic structures, electronic structures, and transport properties

Band gap vs gate field in thin films of black phosphorus

The electrical conductance tensor under strain of monolayer black phosphorus.

Pressure induced topological nodal line semimetal of bulk black phosphorus.

Thermal properties and applications of nanostructures

Anisotropic and orthogonal electrical and thermal conductance in black phosphorus.

The figure of merit of the thermoelectric performance of black phosphorus.

Microscopic structures of supercooled liquids and metallic glasses

Growth of network of clusters in Cu-Zr supercooled liquid.

The populations of connected and isolated icosahedra, plus their sum.

The connected-icosahedron domain sizes present at a given simulation timestep plotted versus time.

Tools under development
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