One-dimensional (1D)/2D heterostructures have attracted great attention in electronic and optoelectronic fields because of their unique geometrical structures and rich physics. Here, we systematically explore electronic structure and optical performance of single-wall carbon nanotube (CNT)/phosphorene (BP) hybrids by large-scale density functional theory (DFT) computation. The results show that the interfacial interaction between CNT and BP is a weak van der Waals (vdW) force and correlates with tube diameter of CNTs. The CNT/BP hybrids have strong optical absorption compared with that of individual BP and CNT. A diameter-dependent type I or II heterojunction in CNT/BP hybrids is observed. Moreover, CNTs can not only significantly promote photogenerated carrier transfer, but also effectively improve the photocatalytic activities of BP as a co-catalyst. These findings would enrich our understanding of BP-based 1D/2D heterostructures, providing further insight into the design of highly efficient phosphorene-based or CNT-based nanophotocatalysts.

One of the most fundamental and challenging tasks to achieve high-performance ultra-thin atomic field effect transistors (FETs) is to obtain very low or even zero Schottky barrier height (SBH) at source/drain contact. Here, we propose that heteroatom substitution is an effective strategy to tune the performance of two-dimensional materials-based FETs, which is demonstrated by systematically exploring the effects of Se substitution on the structural and electronic properties, and SBH of MoS _x Se _{(2− x )} /graphene (MoS _x Se _{(2− x )} /G) heterostructures using first-principles calculations. Our findings suggest that the type and height of Schottky barrier can be adjusted by varying Se concentration. The transformation from n-type Schottky barrier to p-type Schottky barrier can be realized when the Se concentration is greater than 25%. With the increase of Se concentration, a lower p-type Schottky barrier can be obtained at the interface to achieve efficient charge transfer. Moreover, the Schottky barrier of MoS _x Se _{(2− x )} /G heterostructures with different Se concentration would disappear as the external electric field exceeds certain values. These results would provide a direction in developing high-performance FETs involving heteroatom substitution layers as contact electrodes.

Iron-based superconductors (FeSCs), particularly the air-stable (Li,Fe)OHFeSe, have drawn considerable attention due to their complex crystalline structures and intriguing superconducting properties. This study focuses on the synthesis of (Li,Fe)OHFeSe, using hydrothermal ion exchange technology with a nearly vacancy-free (PY) _x FeSe precursor. We successfully synthesized samples in both iron-poor and iron-rich reaction systems, with the iron-rich samples exhibiting superconductivity at a transition temperature (T _c) of 40 K, while iron-poor samples did not. Inductively coupled plasma atomic emission spectroscopy (ICP-AES) results showed an obvious difference in Se content between the original solutions of iron-poor and iron-rich systems after the hydrothermal reaction. We propose that in iron-rich system, Fe²⁺ ions migration into the (Li,Fe)OH layer from the reaction solution directly maintains the stability of the FeSe layer in the precursor, facilitating superconductivity. Conversely, in iron-poor system, Fe²⁺ ions migrate into the (Li,Fe)OH layer partly from the reaction solution and partly from the FeSe layer, creating Fe vacancies in the FeSe layer, which inhibit the occurrence of superconductivity. Our findings provide valuable insights into the synthesis of intercalated FeSe-based superconducting materials and the realization of superconductivity in FeSe based superconducting materials.