Neighboring carbon and sandwiched between non‐metals and metals in the periodic table
of the elements, boron is one of the most chemically and physically versatile elements, and …

Nanosize pores can turn semimetallic graphene into a semiconductor and, from being
impermeable, into the most efficient molecular-sieve membrane. However, scaling the pores …

Nearly free electron (NFE) states are widely existed on atomically smooth surfaces in two-
dimensional materials. Since they are mainly distributed in free space, these states can in …

Increasing concerns about the atmospheric CO2 concentration and its impact on the
environment are motivating researchers to discover new materials and technologies for …

Using a set of first-principles calculations, we studied the electronic structures of two-
dimensional transition metal carbides and nitrides, so called MXenes, functionalized with F …

Electronic and optical properties of molecules and molecular solids are traditionally
considered from the perspective of the frontier orbitals and their intermolecular interactions …

The energy dispersion of fermions or bosons vanishes in momentum space if destructive
quantum interference occurs in a frustrated Kagome lattice with only nearest-neighbor …

In this paper, we have systematically studied the structural and electronic properties of
vacancy defects and carbon impurity in hexagonal boron nitride (h-BN) by using both normal …

Large aromatic carbon nanostructures are cornerstone materials due to their increasingly
active role in functional devices, but their synthesis in solution encounters size and shape …

Silicon is arguably the best electronic material, but it is not a good optoelectronic material.
By employing first-principles calculations and the cluster-expansion approach, we discover …