The discovery of stable two-dimensional (2D) semiconductors with exotic electronic properties is crucial to the future electronic technologies. Using the first-principles calculations, we predict the monolayered Silicon- and Germanium-monopnictides as a new class of semiconductors owning excellent dynamical and thermal stabilities, prominent anisotropy, and high possibility of experimental exfoliation. These semiconductors, including the monolayered SiP, SiAs, GeP, and GeAs, possess wide bandgaps of 2.08-2.64 eV obtained by hybrid functional calculation. Under small uniaxial strains (-2 to 3%), dramatic modulations of their band structures are observed, and furthermore, all the 2D monolayers (MLs) can be transformed between indirect and direct semiconductors. The monolayered GeAs and SiP exhibits extraordinary optical absorption in the range of visible and ultraviolet (UV) light spectra, respectively. The exfoliation energies of these monolayers are comparable to graphene, implying a strong probability of successful fabrication by mechanical exfoliation. These intriguing properties of the monolayered silicon- and germanium-monopnictides, combined with their highly stable structures, offer tremendous opportunities for electronic and optoelectronic devices working under UV-visible spectrum.

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Searching for new van der Waals (vdW) heterostructure with novel electronic and optical properties is of great interest and importance for the next generation of devices. By using first-principles calculations, we show that the electronic and optical properties of the arsenene/CN vdW heterostructure can be effectively modulated by applying vertical strain and external electric field. Our results suggest that this heterostructure has an intrinsic type-II band alignment with an indirect bandgap of 0.16 eV, facilitating the separation of photogenerated electron-hole pairs. The bandgap in the heterostructure can be tuned from 0-0.35 eV via the strain, experiencing an indirect-to-direct bandgap transition. Moreover, the bandgap of the heterostructure varies linearly with respect to a moderate external electric field, and the semiconductor-to-metal transition can be realized in the presence of a strong electric field. The calculated band alignment and the optical absorption reveal that the arsenene/CN heterostructure could present excellent light-harvesting performance. Our designed vdW heterostructure is expected to have great potential applications in nanoelectronic devices and photovoltaics.

Prior theoretical studies and experience confirm that the stability of marching-on-in-time (MOT) solvers pertinent to the analysis of scattering from free-standing three-dimensional perfect electrically conducting surfaces hinges on the accurate evaluation of MOT matrix elements resulting from a Galerkin discretization of the underlying time domain integral equation (TDIE). Unfortunately, the accurate evaluation of the four-dimensional spatial integrals involved in the expressions for these matrix elements is prohibitively expensive when performed by computational means. Here, a method that permits the quasi-exact evaluation of MOT matrix elements is presented. Specifically, the proposed method permits the analytical evaluation of three out of the four spatial integrations, leaving only one integral to be evaluated numerically. Since the latter has finite range and a piecewise smooth integrand, it can be evaluated to very high accuracy using standard quadrature rules. As a result, the proposed method permits the fast evaluation of MOT matrix elements with arbitrary (user-specified) accuracy. Extensive numerical experiments show that an MOT solver for the electric field TDIE that uses the proposed quasi-exact method is stable for a very wide range of time step sizes and yields solutions that decay exponentially after the excitation vanishes.Index Terms-Exact integration, late time instability, marching-on-in-time (MOT), time domain integral equations.

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