Rational design of 2D materials is crucial for the realization of their profound implications in
energy and environmental fields. The past decade has witnessed significant developments …

Although graphene is by far the most famous example of two-dimensional (2D) materials,
which exhibits a wealth of exotic and intriguing properties, it suffers from a severe drawback …

Two-dimensional materials are leading the way in nanodevice applications thanks to their
various advantages. Although two-dimensional materials show promise for many …

DFT-based tight binding theory calculations and the Kubo conductivity formula were used to
investigate the thermopower properties of 2D SiC with different impurity concentrations and …

Herein we report a prediction of a highly kinetic stable layered structure of tellurium (namely,
bulk β-Te), which is similar to these layered bulk materials such as graphite, black …

Low-dimensional materials have aroused widespread interest for their novel and fascinating
properties. Based on first-principles calculations, we predict the one-dimensional (1D) InSeI …

Using the first-principles calculations, we investigate the geometric structure, electronic and
magnetic properties of armchair silicene nanoribbons (ASiNRs) doped with aluminum (Al) or …

Due to their unique structure, abundant properties and potential applications, low-
dimensional materials with covalently bonded building blocks through van der Waals (vdW) …

Despite the considerable efforts made to use silicon anodes and composites based on them
in lithium-ion batteries, it is still not possible to overcome the difficulties associated with low …

Nanoribbons exhibit peculiar electron confinements which could be further tuned via
controlled edge passivations. In this direction, we used density functional theory (DFT) to …