Auxiliary guidance manufacture and revealing potential mechanism of perovskite solar cell using machine learning

To promote the development of global carbon neutrality,perovskite solar cells(PSCs)have become a research hotspot in related fields.How to obtain PSCs with expected performance and explore the potential factors affecting device performance are the research priorities in related fields.Although some classical computational methods can facilitate material development,they typically require complex mathematical approximations and manual feature screening processes,which have certain subjectivity and one-sidedness,limiting the performance of the model.In order to alleviate the above challenges,this paper proposes a machine learning(ML)model based on neural networks.The model can assist both PSCs design and analysis of their potential mechanism,demonstrating enhanced and comprehensive auxiliary capabilities.To make the model have higher feasibility and fit the real experimental process more closely,this paper collects the corresponding real experimental data from numerous research papers to develop the model.Compared with other classical ML methods,the proposed model achieved better overall performance.Regarding analysis of underlying mechanism,the relevant laws explored by the model are consistent with the actual experiment results of existing articles.The model exhibits great potential to discover complex laws that are difficult for humans to discover directly.In addition,we also fabricated PSCs to verify the guidance ability of the model in this paper for real experiments.Eventually,the model achieved acceptable results.This work provides new insights into integrating ML methods and PSC design techniques,as well as bridging photovoltaic power generation technology and other fields.

First-principles study of non-radiative carrier capture by defects at amorphous-SiO_(2)/Si(100)interface

Defects have a significant impact on the performance of semiconductor devices.Using the first-principles combined with one-dimensional static coupling theory approach,we have calculated the variation of carrier capture coefficients with temperature for the interfacial defects P_(b0) and P_(b1) in amorphous-SiO_(2)/Si(100)interface.It is found that the geometrical shapes of P_(b0) and P_(b1) defects undergo large deformations after capturing carriers to form charged defects,especially for the Si atoms containing a dangling bond.The hole capture coefficients of neutral P_(b0) and P_(b1) defects are largest than the other capture coefficients,indicating that these defects have a higher probability of forming positively charged centres.Meanwhile,the calculated results of non-radiative recombination coefficient of these defects show that both P_(b0) and P_(b1) defects are the dominant non-radiative recombination centers in the interface of a-SiO_(2)/Si(100).

Two-person device-free localization system based on ZigBee and transformer

Most studies on device-free localization currently focus on single-person scenarios.This paper proposes a novel method for device-free localization that utilizes ZigBee received signal strength indication(RSSI)and a Transformer network structure.The method aims to address the limited research and low accuracy of two-person device-free localization.This paper first describes the construction of the sensor network used for collecting ZigBee RSSI.It then examines the format and features of ZigBee data packages.The algorithm design of this paper is then introduced.The box plot method is used to identify abnormal data points,and a neural network is used to establish the mapping model between ZigBee RSSI matrix and localization coordinates.This neural network includes a Transformer encoder layer as the encoder and a fully connected network as the decoder.The proposed method's classification accuracy was experimentally tested in an online test stage,resulting in an accuracy rate of 98.79%.In conclusion,the proposed two-person localization system is novel and has demonstrated high accuracy.

High-throughput identification of one-dimensional atomic wires and first principles calculations of their electronic states

Low dimensional materials are suitable candidates applying in next-generation high-performance electronic,optoelectronic,and energy storage devices because of their uniquely physical and chemical properties.In particular,one-dimensional(1D)atomic wires(AWs)exfoliating from 1D van der Waals(vdW)bulks are more promising in next generation nanometer(nm)even sub-nm device applications owing to their width of few-atoms scale and free dandling bonds states.Although several 1D AWs have been experimentally prepared,few 1D AW candidates could be practically applied in devices owing to lack of enough suitable 1D AWs.Herein,367 kinds of 1D AWs have been screened and the corresponding computational database including structures,electronic structures,magnetic states,and stabilities of these 1D AWs has been organized and established.Among these systems,unary and binary 1D AWs with relatively small exfoliation energy are thermodynamically stable and theoretically feasible to be exfoliated.More significantly,rich quantum states emerge,such as 1D semiconductors,1D metals,1D semimetals,and 1D magnetism.This database will offer an ideal platform to further explore exotic quantum states and exploit practical device applications using 1D materials.The database are openly available at http://www.dx.doi.org/10.11922/sciencedb.j00113.00004.

UV light absorbers executing synergistic effects of passivating defects and improving photostability for efficient perovskite photovoltaics

Metal halide perovskite-based solar cells(PSCs) have rapidly-increased power conversion efficiency(PCE)exceeding 25% but poor stability especially under ultraviolet(UV) light. Meanwhile, non-radiative recombination caused by diverse defects in perovskite absorbers and related interfaces is one of the major factors confining further development of PSCs. In this study, we systematically investigate the role of 2-(2-hydroxy-5-methylphenyl)benzotriazole(UVP) additive in perovskite layers. By adjusting the amount of doped UVP, the quality of perovskite absorbers is significantly improved with enlarged grains, longer lifetime and diffusion length of charge carriers. Furthermore, UVP not only reduces defects for less nonradiative recombination, but also matches energy level alignment for efficient interfacial charge extraction. X-ray photoelectron spectroscopy confirms that N-donor of UVP molecule coordinates with undercoordinated Pb^(2+) on the surface. Interestingly, UVP incorporated in PbI_(2) protects the perovskite by absorbing UV through the opening and closing of the chelating ring. Eventually, the UVP treated PSCs obtain a champion PCE of 22.46% with remarkably enhanced UV stability, retaining over 90% of initial PCE after 60 m W/cm^(2) strong UV irradiation for 9 h while the control maintaining only 74%. These results demonstrate a promising strategy fabricating passivated and UV-resistant perovskite materials simultaneously for efficient and stable perovskite photovoltaics.

Passivation and dissociation of P_(b)-type defects at a-SiO_(2)/Si interface

It is well known that in the process of thermal oxidation of silicon,there are P_(b)-type defects at amorphous silicon dioxide/silicon(a-SiO_(2)/Si)interface due to strain.These defects have a very important impact on the performance and reliability of semiconductor devices.In the process of passivation,hydrogen is usually used to inactivate P_(b)-type defects by the reaction P_(b)+H_(2)→P_(b)H+H.At the same time,P_(b)H centers dissociate according to the chemical reaction P_(b)H→P_(b)+H.Therefore,it is of great significance to study the balance of the passivation and dissociation.In this work,the reaction mechanisms of passivation and dissociation of the P_(b)-type defects are investigated by first-principles calculations.The reaction rates of the passivation and dissociation are calculated by the climbing image-nudged elastic band(CI-NEB)method and harmonic transition state theory(HTST).By coupling the rate equations of the passivation and dissociation reactions,the equilibrium density ratio of the saturated interfacial dangling bonds and interfacial defects(P_(b),P_(b)0,and P_(b)1)at different temperatures is calculated.

First-principles calculations of the hole-induced depassivation of SiO2/Si interface defects

The holes induced by ionizing radiation or carrier injection can depassivate saturated interface defects.The depassivation of these defects suggests that the deep levels associated with the defects are reactivated,affecting the performance of devices.This work simulates the depassivation reactions between holes and passivated amorphous-SiO_(2)/Si interface defects(HP_(b)+h→P_(b)+H^(+)).The climbing image nudged elastic band method is used to calculate the reaction curves and the barriers.In addition,the atomic charges of the initial and final structures are analyzed by the Bader charge method.It is shown that more than one hole is trapped by the defects,which is implied by the reduction in the total number of valence electrons on the active atoms.The results indicate that the depassivation of the defects by the holes actually occurs in three steps.In the first step,a hole is captured by the passivated defect,resulting in the stretching of the Si-H bond.In the second step,the defect captures one more hole,which may contribute to the breaking of the Si-H bond.The H atom is released as a proton and the Si atom is three-coordinated and positively charged.In the third step,an electron is captured by the Si atom,and the Si atom becomes neutral.In this step,a Pb-type defect is reactivated.

Designing high k dielectric films with LiPON-Al_(2)O_(3)hybrid structure by atomic layer deposition

A large amount of ultra-low-power consumption electronic devices are urgently needed in the new era of the internet of things,which demand relatively low frequency response.Here,atomic layer deposition has been utilized to fabricate the ion polarization dielectric of the Li PON-Al_(2)O_(3) hybrid structure.The Li PON thin film is periodically stacked in the Al_(2)O_(3) matrix.This hybrid structure presents a frequency-dependent dielectric constant,of which k is significantly higher than the aluminum oxide matrix from 1 k Hz to 200 k Hz in frequency.The increased dielectric constant is attributed to the lithium ions shifting locally upon the applied electrical field,which shows an additional polarization to the Al_(2)O_(3) matrix.This work provides a new strategy with promising potential to engineers for the dielectric constant of the gate oxide and sheds light on the application of electrolyte/dielectric hybrid structure in a variety of devices from capacitors to transistors.

Enhancing ferromagnetic coupling in CrXY(X=O,S,Se;Y=Cl,Br,I)monolayers by turning the covalent character of Cr-X bonds

On the basis of first-principles calculations,we investigate the electronic and magnetic properties of 1T phase chromium sulfide halide CrXY(X=O,S,Se;Y=Cl,Br,I)monolayers in CrCl_(2) structure with the P3m1 space group.Except for the CrOI monolayer,all CrXY monolayers are stable and ferromagnetic semiconductors.Our results show that the ferromagnetic coupling is dominated by the kinetic exchange between the empty e_(g)-orbital of Cr atoms and the p-orbital of anions under the three-fold rotational symmetry.In this context,the coupling strength allows for being greatly enhanced by turning the nature of Cr–X bonds,i.e.,increasing the covalent contribution of the bonds by minimizing the energy difference of the coupled orbitals.As we illustrate for the example of CrOY,the Curie temperature(T_(c))is nearly tripled by substituting O by S/Se ion,eventually reaching the highest Tc in CrSeI monolayer(334 K).The high stabilities and Curie temperature manifest these monolayer ferromagnetic materials feasible for synthesis and applicable to 2D spintronic devices.

Long-term ultra-precision phase synchronization technique for locking the repetition rate of OFCs based on FLOM-PD

Long-term ultra-precision synchronization between optical frequency combs(OFCs) and microwave oscillators is important for various fields, including scientific observation, smart grid, positioning and navigation, etc. Here, a phase-locked loop system based on fiber loop optical-microwave phase detector(FLOM-PD) is proposed to realize the synchronization of the repetition rate of OFCs and rubidium atomic clocks. Firstly, the scheme and locking process of the system are elaborated, then the mathematical model of the system is established, and the feasibility of the scheme is proved by theoretical analysis and experimental verification. After synchronization, the instability of the system reaches 8.69×10^(-12)at 1 s and 2.94×10^(-13)at 1 000 s, indicating that the phase synchronization system can achieve ultra-precision and stability of OFCs repetition rate.