Contact evaluation of the penta-PdPSe/graphene vdW heterojunction: tuning the Schottky barrier and optical properties.

In this work, we design a van der Waals heterojunction composed of semiconducting penta-PdPSe and semi-metallic graphene (G) monolayers based on state-of-the-art theoretical calculations. Our results show that both monolayers well preserve their intrinsic features and possess an n-type near Ohmic Schottky contact with a low Schottky barrier height of 0.085 eV for the electrons at the vertical interface. The electronic band alignment suggests a negative band bending of -1.47 eV at the lateral interface, implying electrons as the major transport carriers. Moreover, the transmission gap closely mirrors the heterojunction's band gap, indicating a subtle yet profound interaction between graphene and penta-PdPSe monolayers, which leads to enhanced optical absorption coefficient reaching 106 cm-1 and strong conductivity spanning the visible to ultraviolet region. In addition, our study demonstrates the ability to modify the penta-PdPSe/G heterojunction interface, switching between p-type as well as Ohmic contacts by applying external electric fields. These properties render the penta-PdPSe/G heterojunction promising for optoelectronic applications.

Assembling Si2BN nanoribbons into a 3D porous structure as a universal anode material for both Li- and Na-ion batteries with high performance.

The development of anode materials is critical to the success of sodium ion batteries (SIBs). Because of the size difference between Li and Na, the commercial anode material graphite in Li-ion batteries does not work for Na-ion batteries. Thus, it will be ideal if some universal anode materials could work for both Li- and Na-ion batteries with high performance. Inspired by a recent study on the high performance of a 2D-Si2BN sheet as an anode material for Li-ion batteries, we design a three dimensional (3D) porous structure by using the nanoribbons of a Si2BN sheet as building blocks. Based on the state-of-the-art ab initio calculations, we find that the resulting 3D porous Si2BN structure is stable chemically, dynamically and thermally, exhibiting a high specific capacity of 512.42 (341.61 mA h g-1), a low voltage of 0.27 V (0.15 V), a small volume expansion of 2.5% (2.7%), and a low migration energy barrier of 0.44 eV (0.19 eV) for Li- (Na-) ion batteries. These intriguing features, together with the light mass and rich abundance of Si, B and N, suggest that the 3D porous Si2BN structure is a promising candidate for the anode material of both Li- and Na-ion batteries.

Tuning the Properties of Tetracene-Based Nanoribbons by Fluorination and N-Doping.

The structural stabilities and electronic properties are studied for the recently synthesized one-dimensional (1-D) tetracene-based nanoribbons with four-membered rings by using first-principles calculation. All three configurations (named as straight, zigzag, and armchair) are stable and exhibit an indirect band gap of 1.46, 0.73, and 0.32 eV, respectively. The band gaps can be effectively tuned by substituting hydrogen with fluorine atoms and by doping with nitrogen atoms. Substituting hydrogen with fluorine atoms leads to gradual decrease of the electronic band gaps of all configurations. Nitrogen doping changes the band gap from indirect to direct, displaying flexibility of tuning the band structure.

A BN analog of two-dimensional triphenylene-graphdiyne: stability and properties.

Motivated by the feasibility of hybridizing C- and BN-units as well as the recent synthesis of a triphenylene-graphdiyne (TpG) monolayer, for the first time we explore the stability and electronic band structure of the Tp-BNyne monolayer composed of C-chains and the BN analog of triphenylene (Tp-BNyne) by using density functional theory. We find that the single layer Tp-BNyne is stable and exhibits a semiconducting character with a direct band gap of 3.78 eV. The band gap of Tp-BNyne can be flexibly tuned in a wide range by applying uniaxial straining in different directions, or by changing the length of the carbon chain, or by stacking in multilayers with different configurations, while the feature of a direct band gap can be well maintained. These intriguing characteristics endow the Tp-BNyne monolayer with additional advantages over the pristine TpG monolayer, which would stimulate more effort on the design and synthesis of novel 2D materials with high stability, tunable porosity, and controllable functionality for nanoelectronic and optoelectronic applications.