Constructing Janus SnSSe and graphene heterostructures as promising anode materials for Li‐ion batteries

Abstract

Developing efficient anode materials for Li-ion batteries is becoming increasingly important but is still challenging to collect relevant information about their adsorption and diffusion. Herein, by means of density functional theory (DFT) computations, the Janus SnSSe, and graphene van der Waals heterostructures (ie, SSnSe/G and SeSnS/G) are systematically investigated by first principles calculations, aiming at constructing promising anode materials for Li-ion batteries (LIBs). The results have demonstrated that the SnSSe/G heterostructures exhibits a semimetal-to-metal transition after incorporating Li, indicating enhanced conductivity compared to monolayer Janus SnSSe or graphene. Moreover, the SnSSe/G heterostructures can maintain favorable structural stability and ultrahigh stiffness well after applying the strain or adsorption of lithium atoms, thereby ensuring the pulverization resistance. In addition, the energy barriers of Li atoms diffusion are very low, which are expected to achieve a fast charge/discharge rate. Meanwhile, the estimated storage capacity of Li on SnSSe/G heterostructures could achieve 472.66 mA h g −1 , which greatly improves the storage capacity. These interesting results show that Janus SnSSe/G heterostructures could be used as excellent anode materials for LIBs.

Enabling Reversible Reaction by Uniform Distribution of Heterogeneous Intermediates on Defect‐Rich SnSSe/C Layered Heterostructure for Ultralong‐Cycling Sodium Storage

“…As a typical member of metal chalcogenides, Sn-based SnM x (M = S, Se, Te, X = 1 or 2) exhibits immense potential in SIBs, due to its diversified species, special van der Waals structure, and high theoretical capacity according to multiple Na-storage processes (intercalation, conversion, and alloying reactions). [4][5][6][7][8] Nevertheless, SnM x suffers from inferior rate performance and cycle life, which restrict their large-scale utilization as an anode for SIBs. Until now, numerous efforts have been exerted to explore the failure mechanism and settle the above problems.…”

Promising application of a SiC2/C3B heterostructure as a new platform for lithium-ion batteries

“…Besides, the value is more negative than that of graphene/C 3 B (À0.54 eV), 38 but is comparable to that of silicene/BN (À0.72 eV) 47 and SeSnS/graphene (À0.78 eV), 21 which reveals that the synthesis of SiC 2 /C 3 B is feasible. Also, the phonon spectra of the SiC 2 /C 3 B heterostructure were explored (Fig.…”

“…The optimized lattice constant of the SiC 2 /C 3 B heterostructure is 5.11 Å, and the equilibrium interlayer distance is 3.16 Å which could guarantee enough space for Li atom intercalation and deintercalation. In order to further evaluate the stability of the SiC 2 /C 3 B heterostructure, we firstly calculated the binding energy (E b ) per unit cell of the heterostructure using the following equation: 21,24…”

“…To visualize the interaction mechanism between the single Li atom and the heterostructure during the adsorption process, the charge density difference was calculated using the following formula: 19,21 Dr = r hetero+xLi À r hetero À r Li for facilitating electron transmission and further achieving high-rate LIBs.…”

“…17,18 To solve the above problems and achieve satisfactory results, constructing van der Waals (vdW) heterostructures using different 2D materials has proven to be an effective strategy. For instance, BP-based, 19,20 graphene-based, 21,22 and MXene-based heterostructures 23,24 have been designed to eliminate the volume expansion and promote the rate performance. On the other hand, stacking various 2D materials into vdW heterostructures could optimize the properties by integrating the advantages of two individual monolayers.…”