First-Principles Study of Phosphorene and Graphene Heterostructure as Anode Materials for Rechargeable Li Batteries

Abstract

There is a great desire to develop the high-efficient anodes materials for Li batteries, which require not only large capacity but also high stability and mobility. In this work, the phosphorene/graphene heterostructure (P/G) was carefully explored based on first-principles calculations. The binding energy of Li on the pristine phosphorene is relatively weak (within 1.9 eV), whereas the phosphorene/graphene heterostructure (P/G) can greatly improve the binding energy (2.6 eV) without affecting the high mobility of Li within the layers. The electronic structures show that the large Li adsorption energy and fast diffusion ability of the P/G origin from the interfacial synergy effect. Interestingly, the P/G also displays ultrahigh stiffness (Cac = 350 N/m, Czz = 464 N/m), which can effectively avoid the distortion of the pristine phosphorene after the insertion of lithium. Thus, P/G can greatly enhance the cycle life of the battery. Owing to the high capacity, good conductivity, excellent Li mobility, and ultrahigh stiffness, P/G is a very promising anode material in Li-ion batteries (LIBs).

Two-Dimensional Group IV Monochalcogenides: Anode Materials for Li-Ion Batteries

“…32 Recently, phospherene, the 2D analog of black-P and phosphorene based hybrid materials have shown great potential as an anode material in Li ion battery. 33,34 However high reactivity of phosphorene towards O 2 and H 2 O still poses important technological bottlenecks. 35 Recently we have shown that capping of hexagonal Boron nitride (h-BN) enhances performance of black phosphorene as an anode material.…”

van der Waals heterostructures based on allotropes of phosphorene and MoSe2

“…The phosphorene based heterostructures have been used to develop novel devices for nanoelectronic applications in recent past e.g. STM images of h-BN/phosphorene heterostructure with h-BN as a capping layer is useful to distinguish between different structural phases of phosphorene [20]; phosphorene/MoS2 acts as CMOS inverter [21] with its possible use as a channel material for electronic applications [22]; phosphorene/graphene heterostructure display potential application as electrode materials for batteries [23]; metal/black-phosphorene heterostructures such as Zn/BP and In/BP forms Schottkey contacts while Cu/BP forms ohmic contact [24] in devices. Similarly, heterostructures based on MoSe2 are also found to be suitable for device applications such as the MoSe2/graphene heterostructures show rapid transfer of photogenerated charge carriers between MoSe2 and graphene which depicts its possible applications in optoelectronics [25]; black phosphorene/MoSe2 heterostructure show potential applications in p-n diodes and logical devices [26];etc.…”

Black Phosphorus: Critical Review and Potential for Water Splitting Photocatalyst

“…Recently, there are several researches about heterostructure of black phosphorus and other materials. Guo et al [69] presented the phosphorene and graphene heterostructure as anode materials for rechargeable lithium batteries. Based on first-principles calculations, high mobility and stability of heterostructure anode were identified.…”