High-performance polarization-sensitive photodetectors on two-dimensional ß-InSe.

Two-dimensional (2D) indium selenide (InSe) has been widely studied for application in transistors and photodetectors, which benefit from its excellent optoelectronic properties. Among the three specific polytypes (γ-, ϵ- and ß-phase) of InSe, only the crystal lattice of InSe in ß-phase (ß-InSe) belongs to a non-symmetry point group of [Formula: see text], which indicates stronger anisotropic transport behavior and potential in the polarized photodetection of ß-InSe-based optoelectronic devices. Therefore, we prepare the stable p-type 2D-layered ß-InSe via temperature gradient method. The anisotropic Raman, transport and photoresponse properties of ß-InSe have been experimentally and theoretically proven, showing that the ß-InSe-based device has a ratio of 3.76 for the maximum to minimum dark current at two orthogonal orientations and a high photocurrent anisotropic ratio of 0.70 at 1 V bias voltage, respectively. The appealing anisotropic properties demonstrated in this work clearly identify ß-InSe as a competitive candidate for filter-free polarization-sensitive photodetectors.

Liquefaction of water on the surface of anisotropic two-dimensional atomic layered black phosphorus.

The growth and wetting of water on two-dimensional(2D) materials are important to understand the development of 2D material based electronic, optoelectronic, and nanomechanical devices. Here, we visualize the liquefaction processes of water on the surface of graphene, MoS2 and black phosphorus (BP) via optical microscopy. We show that the shape of the water droplets forming on the surface of BP, which is anisotropic, is elliptical. In contrast, droplets are rounded when they form on the surface of graphene or MoS2, which do not possess orthometric anisotropy. Molecular simulations show that the anisotropic liquefaction process of water on the surface of BP is attributed to the different binding energies of H2O molecules on BP along the armchair and zigzag directions. The results not only reveal the anisotropic nature of water liquefaction on the BP surface but also provide a way for fast and nondestructive determination of the crystalline orientation of BP.

Electronic and Optical Properties of Two-Dimensional Tellurene: From First-Principles Calculations.

Tellurene is a new-emerging two-dimensional anisotropic semiconductor, with fascinating electric and optical properties that differ dramatically from the bulk counterpart. In this work, the layer dependent electronic and optical properties of few-layer Tellurene has been calculated with the density functional theory (DFT). It shows that the band gap of the Tellurene changes from direct to indirect when layer number changes from monolayer (1 L) to few-layers (2 L-6 L) due to structural reconstruction. Tellurene also has an energy gap that can be tuned from 1.0 eV (1 L) to 0.3 eV (6 L). Furthermore, due to the interplay of spin-orbit coupling (SOC) and disappearance of inversion symmetry in odd-numbered layer structures resulting in the anisotropic SOC splitting, the decrease of the band gap with an increasing layer number is not monotonic but rather shows an odd-even quantum confinement effect. The optical results in Tellurene are layer dependent and different in E ⊥ C and E || C directions. The correlations between the structure, the electronic and optical properties of the Tellurene have been identified. Despite the weak nature of interlayer forces in their structure, their electronic and optical properties are highly dependent on the number of layers and highly anisotropic. These results are essential in the realization of its full potential and recommended for experimental exploration.

Two Dimensional ß-InSe with Layer-Dependent Properties: Band Alignment, Work Function and Optical Properties.

Density functional theory calculations of the layer (L)-dependent electronic band structure, work function and optical properties of ß-InSe have been reported. Owing to the quantum size effects (QSEs) in ß-InSe, the band structures exhibit direct-to-indirect transitions from bulk ß-InSe to few-layer ß-InSe. The work functions decrease monotonically from 5.22 eV (1 L) to 5.0 eV (6 L) and then remain constant at 4.99 eV for 7 L and 8 L and drop down to 4.77 eV (bulk ß-InSe). For optical properties, the imaginary part of the dielectric function has a strong dependence on the thickness variation. Layer control in two-dimensional layered materials provides an effective strategy to modulate the layer-dependent properties which have potential applications in the next-generation high performance electronic and optoelectronic devices.

Theoretical insights into nucleation of CO2 and CH4 hydrates for CO2 capture and storage.

We present a hybrid three-dimensional (3D) theoretical approach, the density functional theory (DFT) integrated with the reference interaction site model (RISM), to investigate the nucleation of CO2 and CH4 hydrates. Within the theoretical framework, the 3D-RISM is applied to describe gas density distributions in hydrate cages, and the 3D-DFT is used to describe the interfacial structure and properties of the two hydrates, as well as their nucleation. The crystal-liquid phase equilibria of CO2 and CH4 hydrates are predicted by the hybrid 3D-DFT-RISM, and compared with the available experimental data to examine the theoretical model. In particular, the local and interfacial structure and properties, the critical nucleus radii and free-energy barriers at moderate concentration supersaturation are presented to analyze their nucleation. The formation enthalpies for the two hydrates are calculated to evaluate the possibility of CO2 storage by CH4-CO2 replacement in hydrate.