Prediction of SiS₂ and SiSe₂ as promising anode materials for sodium-ion batteries

Abstract

In this work, we suggest SiS2 and SiSe2 as anode materials for sodium-ion batteries based on the first-principles prediction. Both SiS2 and SiSe2 have suitable adsorption energies (-1.01/-1.24 eV) and...

Alkali to alkaline earth metals: a DFT study of monolayer TiSi2N4 for metal ion batteries

“…The predicted C max values of the Ti 4 Si 8 N 16 monolayer for adsorbed Li, Na, K and Mg ion batteries are 1004.4, 854.7, 531.5 and 429.3 mA h g −1 , respectively, which is on par with or higher than that of other reported anode materials, for example, VSi 2 N 4 (492 mA h g −1 ), 32 MoSi 2 N 4 (129 mA h g −1 ), 53 blue phosphorene (865 mA h g −1 ), 25 GaN (625 mA h g −1 ), 54 Y 4 C 3 (752 mA h g −1 ), 52,55 and SiSe 2 (864 mA h g −1 ). 18 This identifies TiSi 2 N 4 as a promising anode material for the possible development of batteries with increased storage capacity, contributing to longer-lasting and faster charging and discharging rates. 55 Additionally, it is possible to determine the OCV calculated layer-by-layer as:OCV = ( E TiSi 2 N 4 + xE M − E TiSi 2 N 4 M x )/ nxe by not taking into account the entropy and volume changes that occur throughout the adsorption process.…”

“…In recent years, sodium-ion batteries (SIBs) and potassium-ion batteries (KIBs) have drawn a lot of attention due to their similar "rocking chair" energy storage mechanism to LIBs as well as the availability and affordability of Na and K resources. [18][19][20][21] However, despite these advantages, the larger size of sodium (Na) and potassium (K) atoms compared to lithium (Li) atoms presents substantial challenges for electrode stability and cyclability. This is attributed to the signifi-cant volume deformation and structural deterioration in the intercalation and deintercalation in SIBs and KIBs.…”

Two-Dimensional Pentagraphyne as a High-Performance Anode Material for Li/Na-Ion Rechargeable Batteries

“…A maximum number of eight alkali-metal ions (Li/Na) can be accommodated on the PG-yne surface, which results in 687 mAh g −1 theoretical capacitance of the PG-yne anode material, and this value of theoretical capacitance for LIBs/NIBs is reasonably higher compared to other well-known anode materials used for LIBs/ NIBs such as phosphorene (433/433 mAh g −1 ), 57 Mo 2 C (526/132 mAh g −1 ), 58 Ti 3 C 2 (448/352 mAh g −1 ), 59 etc. In addition, our studied material also possesses higher or comparable storage capacity for application in NIBs compared to many popular 2D materials such as graphyne (372 mAh g −1 ), 60 penta-oC36 (496.90 mAh g −1 ), 49 graphene (308 mAh g −1 ), 61 and its S-, P-, F-, and B-doped counterparts having a capacity of 296, 332, 340, and 345 mAh g −1 , respectively, 61 twin-graphene (496.20 mAh g −1 ), 10 SnP 3 (253.31 mAh g −1 ), 62 MoC 2 (446.90 mAh g −1 ), 63 tetragonal C 24 (232.65 mAh g −1 ), 64 siligraphene (696 mAh g −1 ), 2 GaN (625 mAh g −1 ), 65 Y C (564 mAh g −1 ), 66 MoS 2 /Ti 2 CF 2 (438 mAh g −1 ), 67 V 3 C 2 (606.42 mAh g −1 ), 6868 t-SiC 3 (686 mAh g −1 ), 69 SiS 2 (517 mAh g −1 ), 70 V 2 N MXene (463 mAh g −1 ), 71 VS 2 /graphene, 72 and many others. In addition, the high storage capacity indicates the lower stability of the electrode material (Figure 6b) with respect to the single alkali-metal-ions-adsorbed PG-yne system.…”

High out-of-plane negative Poisson's ratios and strong light harvesting in two-dimensional SiS2 and its derivatives

“…Recently, significant attention has been drawn to the properties of 2D Si-S materials due to their remarkable characteristics, such as high light absorption, high specific capacity, low diffusion barrier, low lattice thermal conductivity, and high carrier mobility. [37][38][39][40][41][42][43][44][45][46][47][48][49] For instance, Yang et al 37 obtained Pma2-SiS, which exhibits high light absorption and carrier mobility and has great potential for applications in the fields of two-dimensional optoelectronics and electronics, by employing a global differential evolution search scheme. Via utilizing first-principles calculations, Wang et al 38 discovered that SiS 2 possesses a suitable adsorption energy, high theoretical capacity, and an ideal average voltage at 300 K, making it a potential candidate for sodium-ion batteries.…”

“…[37][38][39][40][41][42][43][44][45][46][47][48][49] For instance, Yang et al 37 obtained Pma2-SiS, which exhibits high light absorption and carrier mobility and has great potential for applications in the fields of two-dimensional optoelectronics and electronics, by employing a global differential evolution search scheme. Via utilizing first-principles calculations, Wang et al 38 discovered that SiS 2 possesses a suitable adsorption energy, high theoretical capacity, and an ideal average voltage at 300 K, making it a potential candidate for sodium-ion batteries. Bera et al 39 found that the SiS 2 material demonstrates ultra-low lattice thermal conductivity and achieves an optimal figure of merit and thermoelectric quality factor under p-type doping.…”