Recently, all‐inorganic perovskite solar cells have attracted a large amount of attention, due to the much better water resistance compared to the organic counterparts. Unfortunately, the undesired phase transition remains a significant challenge, despite the many attempts. An important step forward is made here by numerical simulation, which discovers the significance of external strain to the stability of desired α‐CsPbI 3 , whose lifetime can be extended up to three times by nonhydrostatic tension, as is verified by both modeling and experimental results. In addition, such lifetime can be even enhanced further by hydrostatic tension, as indicated by the simulation. The unexpected observation provides not only an effective method to extend the lifetime of the perovskite devices, but also opens an unexpected path for the wide research community to utilize the straining engineering method that is extensively investigated in the perovskite research. 

Hindered Phase Transition Kinetics of α‐CsPbI3 by External Tension

Carbon quantum dots (CQDs) have been widely employed in various applications. Till present, the mechanical ball milling method for synthesizing CQDs from coal is considered as one promising approach towards... 

Controlled formation of ball-milled carbon quantum dots via optimized graphite structures by numerical simulation

Advanced nanomaterials for perovskite based solar cells

Wide-bandgap (WBG) perovskite has demonstrated great potential in perovskite-based tandem solar cells. The power conversion efficiency (PCE) of such devices has surpassed 34%, signifying a new era for renewable energy development. However, the ion migration reduces the stability and hinders the commercialization, which is yet to be resolved despite many attempts. A big step forward has now been achieved by the simulation method. The detailed thermodynamics and kinetics of the migration process have been revealed for the first time. The stability has been enhanced by more than 100% via the heterojunction layer on top of the WBG perovskite film, which provided extra bonding for kinetic protection. Hopefully, these discoveries will open a new gate for WBG perovskite research and accelerate the application of perovskite-based tandem solar cells. 

Suppressed Ion Migration by Heterojunction Layer for Stable Wide-Bandgap Perovskite and Tandem Photovoltaics

Abstract Interfacial properties of a hole‐transport material (HTM) and a perovskite layer are of high importance, which can influence the interfacial charge transfer dynamics as well as the growth of perovskite bulk crystals particularly in inverted structure. The halogen bonding (XB) has been recognized as a powerful functional group to be integrated with new small molecule HTMs. Herein, a carbazole‐based halo (iodine)‐functional HTM (O1), is synthesized for the first time, demonstrating a high hole mobility and suitable energy levels that align well with those of perovskites. The strong interaction between O1 and perovskite, i.e., I···I − , induces the formation of an ordered interlayer, which are verified by both theoretical and experimental studies. Compared to the reference HTM (O2) without any halo‐function, the XB‐induced interlayer effectively enhances the interfacial charge extraction efficiency, while significantly hindering the non‐radiative charge recombination by reducing the surface traps upon the strong passivation effect. This is reflected as a big increase in the open‐circuit voltage by up to 114 mV in the fabrication of inverted devices with the highest power conversion efficiency of 22.34%. Moreover, the ordered XB‐driven interlayer at the interface of O1 and perovskite is mainly responsible for the extended lifespan under the operational conditions. 

Halogen‐Bonded Hole‐Transport Material Enhances Open‐Circuit Voltage of Inverted Perovskite Solar Cells

The short lifetime of perovskite solar cell devices limits the application of the technique, which is yet to be resolved, despite many attempts. An important step is made here by the numerical modelling method, which reveals the decomposition kinetics under the protection of halogen bonds from excess PbI2. Irregular diffusion behaviour of water molecules is observed when excessive PbI2 is introduced, possibly due to the passivation and hindrance from the halogen bond, resulting in a lifetime enhancement of at least five times. The detailed kinetics are also obtained by analyzing the decomposition rate curve, offering a possible path towards high-stability PCE perovskite solar devices, by increasing the PbI2 concentration to above the threshold, which opens an unprecedented route in perovskite solar cell research, and is, hopefully, of intrinsic interest to the broad materials research community as well.

/pdf/improved-perovskite-structural-stability-by-halogen-bond-2npllsm6.pdf

Improved Perovskite Structural Stability by Halogen Bond from Excessive Lead Iodide via Numerical Simulation

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Improved Perovskite Structural Stability by Halogen Bond from Excessive Lead Iodide via Numerical Simulation

Controlled formation of ball-milled carbon quantum dots via optimized graphite structures by numerical simulation