There is a critical need to attain new sustainable materials for direct upgrade of waste heat to electrical energy via the thermoelectric effect. Here we demonstrate that the thermoelectric performance of silicene nanoribbons can be improved dramatically by introducing nanopores and tuning the Fermi energy. We predict that values of electronic thermoelectric figure of merit ZTe up to 160 are ac...

Buckled atomic sheets such as phosphorene and silicene promise interesting anisotropic phenomena and strongly coupled multi-physics. Experimental properties and ageing effect are among the biggest topics. Here, we report key results of critical importance for device studies and understanding including phosphorene devices featuring: i) record mobility (μ) ~1560cm2/V.s about an order of magnitude...

We investigate the electronic transport properties of a finite-size silicene bilayer barrier. got boundary conditions at interface monolayer and using tight-binding model. By matching wavefunctions, we transmission probability as function incident angle for several lengths barrier energys. found that clear resonant tunneling appears because evanescent modes in silicene. also calculate conductan...

In this work, the interfacial thermal transport across silicene and various substrates, i.e., crystalline silicon (c-Si), amorphous silicon (a-Si), crystalline silica (c-SiO2) and amorphous silica (a-SiO2) are explored by classical molecular dynamics (MD) simulations. A transient pulsed heating technique is applied in this work to characterize the interfacial thermal resistance in all hybrid sy...

We present electronic band structure, Gibbs free energy of formation, and electric field modulation calculations for silicane nanoribbons (NRs), i.e., completely hydrogenated or fluorinated silicene NRs, using density functional theory. We find that although the completely hydrogenated silicene (H-silicane) sheet in the chair-like configuration is an indirect-band-gap semiconductor, a direct ba...

We report a combined experimental and theoretical study on the formation of dumbbell silicene structures Ag(110). High-resolution scanning tunneling microscopy (STM) reveals rich tapestry adatom-free -decorated bidimensional phases covering whole Ag(110) surface. The most thermodynamically stable models obtained from density-functional theory (DFT) perfectly reproduce all features observed by S...

In this paper, we investigate the structural and electronic properties of zigzag silicene nanoribbons (ZSiNRs) with edge-chemistry modified by H, F, OH, and O, using the ab initio density functional theory method and local spin-density approximation. Three kinds of spin polarized configurations are considered: nonspin polarization (NM), ferromagnetic spin coupling for all electrons (FM), ferrom...

By means of density functional theory, we systematically investigate the insertion and diffusion of Na and Li in layered Si materials (polysilane and H-passivated silicene), in comparison with bulk Si. It is found that Na binding and mobility can be significantly facilitated in layered Si structures. In contrast to the Si bulk, where Na insertion is energetically unfavorable, Na storage can be ...

......... ......................................................................................................... 23 References........ ........................................................................................................ 35 CHAPTER 4. DISSIMILAR HEAT CONDUCTION MECHANISMS IN ANALOGOUS 2D NANOMATERIALS WITH ISOTOPE SUBSTITUTION: GRAPHENE VERSUS SILICENE........................