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The structure and mobility of dislocations in the layered semiconductor InSe is studied within a multiscale approach based on generalized Peierls--Nabarro model with material-specific parametrization derived from first principles. The plasticity of InSe turns out to be attributed to peculiarities of the generalized stacking fault relief for the interlayer dislocation slips such as existence of the stacking fault with a very low energy and low energy barriers. Our results give a consistent microscopic explanation of recently observed [Science {bf 369}, 542 (2020)] exceptional plasticity of InSe.
Experimental realization of single-layer MoSi2N4 is among the latest groundbreaking advances in the field of two-dimensional (2D) materials. Inspired by this accomplishment, herein we conduct first-principles calculations to explore the stability of
By using first-principles calculations, we investigated the effects of graphene/boron nitride (BN) encapsulation, surface functionalization by metallic elements (K, Al, Mg and typical transition metals) and molecules (tetracyanoquinodimethane (TCNQ)
We have studied the electronic structure of CdS/ZnSe coupled quantum dot, a novel heterostructure at the nano-scale. Our calculations reveal CdS/ZnSe coupled quantum dots to be of type-II in nature where the anion-p states play an important role in d
We demonstrate the successive appearance of the exciton, biexciton, and P band of the exciton-exciton scattering with increasing excitation power in the photoluminescence of indium selenide layered crystals. The strict energy and momentum conservatio
In a latest experimental advance, graphene-like and insulating BeO monolayer was successfully grown over silver surface by molecular beam epitaxy (ACS Nano 15(2021), 2497). Inspired by this accomplishment, in this work we conduct first-principles bas