This work presents a comprehensive numerical study for designing a lead-free, all-inorganic, and high-performance solar cell based on Cs₂TiI₆ halide perovskite with all-inorganic carrier transport layers. A rigorous ab initio density-functional theory (DFT) calculation is performed to identify the electronic and optical properties of Cs₂TiI₆ and, upon extraction of the existing experimental data of the material, the cell is designed and optimized to the degree of practical feasibility. Consequently, a theoretical power conversion efficiency (PCE) of 21.17% is reported with inorganic TiO₂ and CuI as carrier transport layers. The calculated absorption coefficient of Cs₂TiI₆ reveals its enormous potential as an alternative low-bandgap material for different solar cell applications. Furthermore, the role of different point defects and the corresponding defect densities on cell performance are investigated. It is found that the possible point defects in Cs₂TiI₆ can form both the shallow and deep defect states, with deep defect states having a prominent effect on cell performance. For both defect states, the cell performance deteriorates significantly as the defect density increases, which signifies the importance of high-quality material processing for the success of Cs₂TiI₆-based perovskite solar cell technology.

The weak acoustic phonon scattering in graphene monolayer leads to high mobilities even at room temperatures. We identify the dominant role of the shear phonon mode scattering on the carrier mobility in $AB$-stacked graphene bilayer, which is absent in monolayer graphene. Using a microscopic tight-binding model, we reproduce experimental temperature dependence of mobilities in high-quality boron nitride encapsulated bilayer samples at temperatures up to $\sim 200\mathrm{K}$. At elevated temperatures, the surface polar phonon scattering from boron nitride substrate contributes significantly to the measured mobilities of 15 000 to $20000{\mathrm{cm}}^2/\mathrm{Vs}$ at room temperature and carrier concentration $n\sim {10}^{12}{\mathrm{cm}}^{-2}$. A screened surface polar phonon potential for a dual-encapsulated bilayer and transferable tight-binding model allows us to predict mobility scaling with temperature and band gap for both electrons and holes in agreement with the experiment.

The fascinating realm of strain engineering and wetting transitions in two-dimensional (2D) materials takes place when placed on a two-dimensional array of nanopillars or one-dimensional rectangular grated substrates.

The electrical conductivity of a macroscopic assembly of nanomaterials is determined through a complex interplay of electronic transport within and between constituent nano-objects. Phonons play dual roles in this situation: their increased populations tend to reduce the conductivity via electron scattering, while they can boost the conductivity by assisting electrons to propagate through the potential-energy landscape. We identified a phonon-assisted coherent electron transport process between neighboring nanotubes in temperature-dependent conductivity measurements on a macroscopic film of armchair single-wall carbon nanotubes. Through atomistic modeling of electronic states and calculations of both electronic and phonon-assisted junction conductances, we conclude that phonon-assisted conductance is the dominant mechanism for observed high-temperature transport in armchair carbon nanotubes. The unambiguous manifestation of coherent intertube dynamics proves a single-chirality armchair nanotube film to be a unique macroscopic solid-state ensemble of nano-objects promising for the development of room-temperature coherent electronic devices.

One-dimensional (1D) van der Waals materials have emerged as an intriguing playground to explore novel electronic and optical effects. We report on inorganic one-dimensional SbPS4 nanotube bundles obtained via mechanical exfoliation from bulk crystals. The ability to mechanically exfoliate SbPS4 nanobundles offers the possibility of applying modern 2D material fabrication techniques to create mixed-dimensional van der Waals heterostructures. We find that SbPS4 can readily be exfoliated to yield long (>10 μm) nanobundles with thicknesses that range from 1.3 to 200 nm. We investigated the optical response of semiconducting SbPS4 nanobundles and discovered that upon excitation with blue light, they emit bright and ultra-broadband red light with a quantum yield similar to that of hBN-encapsulated MoSe2. We discovered that the ultra-broadband red light emission is a result of a large ∼1 eV exciton binding energy and a ∼200 meV exciton self-trapping energy, unprecedented in previous material studies. Due to the bright and ultra-broadband light emission, we believe that this class of inorganic 1D van der Waals semiconductors has numerous potential applications, including on-chip tunable nanolasers, and applications that require ultraviolet to visible light conversion, such as lighting and sensing. Overall, our findings open avenues for harnessing the unique characteristics of these nanomaterials, advancing both fundamental research and practical optoelectronic applications.