Revealing the doping density in perovskite solar cells and its impact on device performance
Francisco Peña-Camargo, Jarla Thiesbrummel, Hannes Hempel, Artem Musiienko, Vincent M. Le Corre, Jonas Diekmann, Jonathan Warby, Thomas Unold, Felix Lang, Diete… 展开作者
Francisco Peña-Camargo, Jarla Thiesbrummel, Hannes Hempel, Artem Musiienko, Vincent M. Le Corre, Jonas Diekmann, Jonathan Warby, Thomas Unold, Felix Lang, Dieter Neher, Martin Stolterfoht
Traditional inorganic semiconductors can be electronically doped with high precision. Conversely, there is still conjecture regarding the assessment of the electronic doping density in metal-halide perovskites, not to mention of a control thereof. This paper presents a multifaceted approach to determine the electronic doping density for a range of different lead-halide perovskite systems. Optical and electrical characterisation techniques comprising intensity-dependent and transient photoluminescence, AC Hall effect, transfer-length-methods, and charge extraction measurements were instrumental in quantifying an upper limit for the doping density. The obtained values are subsequently compared to the charge on the electrodes per unit volume at short-circuit conditions, which amounts to roughly $10^{16}$ cm$^{-3}$. This figure equals the product of the capacitance $C$ and the built-in potential $V_\mathrm{bi}$ and represents the critical limit below which doping-induced charges do not influence the device performance. The experimental results demonstrate consistently that the doping density is below this critical threshold ($<10^{12}$ cm$^{-3}$ which means $<CV_\mathrm{bi}$ per unit volume) for all common lead-based metal-halide perovskites. Nevertheless, although the density of doping-induced charges is too low to redistribute the built-in voltage in the perovskite active layer, mobile ions are present in sufficient quantities to create space-charge-regions in the active layer, reminiscent of doped pn-junctions. These results are well supported by drift-diffusion simulations which confirm that the device performance is not affected by such low doping densities.
Most traditional semiconductor materials are based on the control of doping densities to create junctions and thereby functional and efficient electronic and optoelectronic devices. The technology development for halide perovskites had initially only rarely made use of the concept of electronic doping of the perovskite layer and instead employed a variety of different contact materials to create functionality. Only recently, intentional, or unintentional doping of the perovskite layer is more frequently invoked as an important factor explaining differences in photovoltaic or optoelectronic per…
All-inorganic lead halide perovskite nanocrystals (NCs) show potential in optoelectronic devices, though their stability and efficiency have yet to improve. In this work, we explore the effect of bivalent metal site doping on the optoelectronic properties of CsPbX$_3$ (X = Br, Cl) perovskite NCs. First, the Pb$^{2+}$ ions in pristine CsPbBr$_3$ NC are partially substituted by Mn$^{2+}$ ions, and the alkaline earth metal strontium is then doped on both pristine and Mn$^{2+}$-substituted particles. The structural and photophysical properties of the pristine and the three doped NC variants have b…
Tin fluoride (SnF2) is an indispensable additive for high-efficiency Pb-Sn perovskite solar cells (PSCs). However, the spatial distribution of SnF2 in the perovskite absorber is seldom investigated while essential for a comprehensive understanding of the exact role of the SnF2 additive. Herein, we revealed the spatial distribution of SnF2 additive and made structure-optoelectronic properties-flexible photovoltaic performance correlation. We observed the chemical transformation of SnF2 to a fluorinated oxy-phase on the Pb-Sn perovskite film surface, due to its rapid oxidation. In addition, at t…
Singlet fission process has gained considerable attention because of its potential to enhance photovoltaic efficiency and break the Shockley Queisser limit. In photovoltaic devices perovskite materials have shown tremendous progress in the last decade. Therefore combining the singlet fission materials in perovskite devices can lead to a drastic enhancement in their performance. To reveal the applicability of singlet fission processes in perovskite materials we have investigated the charge transfer dynamics from an SF active material 910 bis phenylethynyl anthracene to CH3NH3PbBr3 perovskite na…
Organic-inorganic halide perovskite solar cells have recently attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. The reduction from three- to two-dimension (2D) promises an exciting opportunity to tune the electronic properties of organic-inorganic halide perovskites. Here, we propose first-principles density-functional theory based route to study the effect of reduced dimensionality, impurity doping, and heterostructure engineering on energy stability, band-gap and transport properties of 2D hybrid organic-inorganic halide perovskite…
Over the last few years of the heyday of hybrid halide perovskites, so many metal cations additives have been tested to improve their optoelectronic properties that it is already difficult to find an element that has not yet been tried. In general, the variety of these approaches is united under the name "doping", however, there is currently no clear understanding of the mechanisms of the influence of the metal ion additives on the properties of the lead halide perovskite materials. For many ions there is even no consensus on the most fundamental questions: what lattice position does a given i…
We investigated the Li+ ion incorporation in Ba2GdNbO6:Eu3+ perovskite by atomistic simulations based on energy minimization. We predicted the most probable sites occupied by Eu3+ and Li+ ions and the related charge-compensation mechanisms involved into these substitutions. The results show that the Eu3+ and Li+ ions are incorporated mainly at the Gd3+ site. In the Li+ ion case, there is a charge compensation by Nb_Gd antisite. The Crystal field parameters and the transition levels for the Eu3+ ion in the BGN:Eu3+ were calculated with basis on the simulated local symmetry of the Eu3+ site. The…
Capacitance measurements as a function of voltage, frequency and temperature are useful tools to identify fundamental parameters that affect solar cell operation. Techniques such as capacitance-voltage (CV), Mott-Schottky analysis and thermal admittance spectroscopy (TAS) measurements are therefore frequently employed to obtain relevant parameters of the perovskite absorber layer in perovskite solar cells. However, state-of-the-art perovskite solar cells employ thin electron and hole transport layers that improve contact selectivity. These selective contacts are often quite resistive in nature…
Cui et al. describe the fabrication and characterization of planar pn-junction solar cells based on lead-halide perovskites. The doping densities measured using Hall effect measurements vary from $N_D = 10^{12} cm^{-3}$ to $8\times 10^{12} cm^{-3}$ for the solution-processed n-type layer and $N_A = 8\times 10^9 cm^{-3}$ for the evaporated p-type layer. While these devices outperform their counterparts, that are supposedly un-doped, the results raise three important questions: (i) Are the reported doping densities high enough to change the electrostatic potential distribution in the device from…
Halide perovskites are a versatile class of semiconductors employed for high performance emerging optoelectronic devices, including flexoelectric systems, yet the influence of their ionic nature on their mechanical behaviour is still to be understood. Here, a combination of atomic-force, optical and compositional X-ray microscopy techniques is employed to shed light on the mechanical properties of halide perovskite films at the nanoscale. We reveal mechanical domains within and between morphological grains, enclosed by mechanical boundaries of higher Young's Modulus than the bulk parent materi…
The oxygen-deficient perovskite cobaltite SrCo1-xNbxO3-d was synthesized by direct solid-state reaction and its magnetotransport properties were investigated. This cobaltite exhibits an unusual ferromagnetic behavior with a transition temperature Tm = 130-150 K and a spin glass like behavior below Tm. Importantly, this phase reaches a large magnetoresistance (MR) value, MR = -(rH - r0) / r0 = 30% at 5 K in 7 T. The large MR effect is believed to be related to the disordered magnetic state induced by the Nb-for-Co substitution.
Electronic structure calculations indicate that the Sr2FeSbO6 double perovskite has a flat-band set just above the Fermi level that includes contributions from ordinary sub-bands with weak kinetic electron hopping plus a flat sub-band that can be attributed to the lattice geometry and orbital interference. To place the Fermi energy in that flat band, electron doped samples with formulas Sr2-xLaxFeSbO6 (0 < x < 0.3) were synthesized and their magnetism and ambient temperature crystal structures determined by high-resolution synchrotron X-ray powder diffraction. All materials appear to display a…
The internal luminescence quantum efficiency ($Q_\mathrm{i}^\mathrm{lum}$) provides an excellent assessment of the optoelectronic quality of semiconductors. To determine $Q_\mathrm{i}^\mathrm{lum}$ of perovskite films from the experimentally accessible external luminescence quantum efficiency ($Q_\mathrm{e}^\mathrm{lum}$) it is essential to account for photon recycling, and this requires knowledge of the photon escape probability ($p_\mathrm{e}$). Here, we establish an analysis procedure based on a curve fitting model that accurately determines $p_\mathrm{e}$ of perovskite films from photolumi…
Inorganic Halide perovskites (HP's) of the CsPbX3 (X=I, Br, Cl) type have reached prominence in photovoltaic solar cell efficiencies. Peculiarly, they have shown, however, an asymmetry in their ability to be doped by holes rather than by electrons. Indeed, both structural defect-induced doping as well as extrinsic impurity-induced doping strangely result in a unipolar doping (dominantly p-type) with low free carriers concentration. This raises the question whether such doping limitations presents just a temporary setback due to insufficient optimization of the doping process, or perhaps this r…
We present a systematic study of the effect of Y doping and hydration level on the structural transformations of BaCeO3 based on anelastic spectroscopy experiments. The temperature of the intermediate transformation between rhombohedral and orthorhombic Imma phases rises with increasing the molar fraction x of Y roughly as (500 K)x in the hydrated state, and is depressed of more than twice that amount after complete dehydration. This is explained in terms of the effect of doping on the average (Ce/Y)-O and Ba-O bond lengths, and of lattice relaxation from O vacancies. The different behavior of…
While doping is widely used for tuning physical properties of perovskites in experiments, it remains a challenge to exactly know how doping achieves the desired effects. Here, we propose an empirical and computationally tractable model to understand the effects of doping with Fe-doped BaTiO$_{3}$ as an example. This model assumes that the lattice sites occupied by Fe ion and its nearest six neighbors lose their ability to polarize, giving rise to a small cluster of defective dipoles. Employing this model in Monte-Carlo simulations, many important features like reduced polarization and the conv…
YBaCuFeO5 is one of the interesting multiferroic compounds, which exhibits magnetic ordering and dielectric anomaly above 200 K. Partial substitution of Fe with other magnetic and non-magnetic ion affects the magnetic and the structural properties of the system. We report detailed investigation of structural, magnetic and dielectric properties of YBaCuFe0.85M0.15O5 (M=Co, Ni and Ga). We observed that the partial replacement of Ni and Co in place of Fe, results in magnetic dilution and broadening of the magnetic transition and shifting towards lower temperature. The replacement of Fe with non-m…
Impact of interface defects on the band alignment and performance of TiO$_2$/MAPI/Cu$_2$O perovskite solar cells
Faculty of Physics, University of Bucharest（布加勒斯特大学物理学院）；Horia Hulubei National Institute for Physics and Nuclear Engineering（霍里亚·胡利贝伊核物理与核工程国家研究所）；National Institute of Materials Physics（材料物理国家研究所）；Department of Engineering, School of Technology, Reykjavik University（雷克雅未克大学技术学院工程系）
Doping is a widely used method to tune physical properties of ferroelectric perovskites. Since doping can induce charges due to the substitution of certain elements, charge effects shall be considered in doped samples. To understand how charges can affect the system, we incorporate the dipole-charge interaction into our simulations, where the pinched hysteresis loops can well be reproduced. Two charge compensation models are proposed and numerically investigated to understand how lanthanum doping affect BaTiO$_{3}$'s ferroelectric phase transition temperature and hysteresis loop. The consequen…
We systematically studied the magnetic and transport properties for the polycrystalline samples of Fe-doped perovskite cobaltites: Pr$_{1-y}$Ca$_{y}$Co$_{1-x}$Fe$_x$O$_3$ ($y$=0.3, $x$=0-0.15; $y$=0.45, $x$=0-0.3) and Gd$_{0.55}$Sr$_{0.45}$Co$_{1-x}$Fe$_x$O$_{3}$ ($x$=0-0.3). Fe doping leads to an enhancement of the ferromagnetism in the systems of Pr$_{1-y}$Ca$_{y}$Co$_{1-x}$Fe$_x$O$_3$, while the ferromagnetism is suppressed with further increasing Fe content and spin-glass behavior is observed at high doping level of Fe. In contrast, the ferromagnetism is suppressed in the system Gd$_{0.55}…
he structural, transport, magnetic and optical properties of the double perovskite $A_2$CrWO$_6$ with $A=\text{Sr, Ba, Ca}$ have been studied. By varying the alkaline earth ion on the $A$ site, the influence of steric effects on the Curie temperature $T_C$ and the saturation magnetization has been determined. A maximum $T_C=458$ K was found for Sr$_2$CrWO$_6$ having an almost undistorted perovskite structure with a tolerance factor $f\simeq 1$. For Ca$_2$CrWO$_6$ and Ba$_2$CrWO$_6$ structural changes result in a strong reduction of $T_C$. Our study strongly suggests that for the double perovsk…
For highly interested organolead perovskite based solar cells, the photoproducts are regarded as the co-existed exciton and free carriers. In this study, we carefully re-examined this conclusion with our recently developed density-resolved spectroscopic method. Heat-annealing related two photoproduct systems are observed. We found that the widely accepted model is only true for single crystal and freshly made films without heat-annealing. For those sufficiently heat-annealed films, another system presenting significant emissive exciton-carrier collision (ECC) is discovered. In addition, the ap…
Epitaxial strain has been shown to drive structural phase transitions along with novel functionalities in perovskite-based thin-films. Aliovalent doping at the A-site can drive an insulator-to-metal and magnetic transitions in perovskites along with a variety of interesting structural and electronic phenomena. Using first-principles calculations, we demonstrate here, how coupling epitaxial strain with A-site hole doping in a multiferroic double perovskite, Bi2FeCrO6, could lead to mitigation of issues related to anti-site defects and lowered magnetisation in thin-films of the material. We also…
Double perovskite, (Sr1-xNdx)2FeMoO6, was doped with electrons through partial substitution of divalent Sr by trivalent Nd (0 < x < 0.2). The Fe valence and the degree of B-site order were probed by 57Fe Mossbauer spectroscopy. Replacing Sr by Nd increased the fraction of Fe and Mo atoms occupying wrong sites, i.e. antisite disorder. It had very little effect on the Fe valence: a small but visible increase in the isomer shift was seen for the mixed-valent FeII/III atoms occupying the right site indicating a slight movement towards divalency of these atoms, which was more than counterbalanced b…
Using the first-principles density functional approach, we investigate Ca$_2$FeOsO$_6$, a material of double perovskite structure synthesized recently. According to the calculations, Ca$_2$FeOsO$_6$ is a ferrimagnetic Mott-insulator influenced by the cooperative effect of spin-orbit coupling (SOC) and Coulomb interactions of Fe-3$d$ and Os-5$d$ electrons, as well as the crystal field. When Fe is replaced with Ni, the system exhibits half metallic (HM) states desirable for spintronic applications. In [Ca$_2$Fe$_{1-x}$Ni$_x$OsO$_6$]$_2$, HM ferrimagnetism is observed with $μ_{\rm tot}=2μ_{\rm B}…
Rare-earth nickelates R$^{3+}$Ni$^{3+}$O$_3$ (R=Lu-Pr, Y) show a striking metal-insulator transition in their bulk phase whose temperature can be tuned by the rare-earth radius. These compounds are also the parent phases of the newly identified infinite layer RNiO2 superconductors. Although intensive theoretical works have been devoted to understand the origin of the metal-insulator transition in the bulk, there have only been a few studies on the role of hole and electron doping by rare-earth substitutions in RNiO$_3$ materials. Using first-principles calculations based on density functional …
The hybrid halide perovskites, the very performant compounds in photovoltaic applications, possess large Seebeck coefficient and low thermal conductivity making them potentially interesting high figure of merit ($ZT$) materials. For this purpose one needs to tune the electrical conductivity of these semiconductors to higher values. We have studied the CH$_3$NH$_3$MI$_3$ (M=Pb,Sn) samples in pristine form showing very low $ZT$ values for both materials; however, photoinduced doping (in M=Pb) and chemical doping (in M=Sn) indicate that, by further doping optimization, $ZT$ can be enhanced toward…
A little addition of Cl to \ce{MAPbI3} has been reported to improve the material stability as well as light harvesting and carrier conducting properties of organometal trihalide perovskites, the key component of perovskite solar cell (PSC). However, the mechanism of performance enhancement of PSC by Cl addition is still unclear. Here, we apply the efficient virtual crystal approximation method to revealing the effects of Cl addition on the structural, electronic, optical properties and material stability of \ce{MAPb(I_{1-x}Cl_x)3}. Our {\it ab initio} calculations present that as the increase …
The hybrid halide perovskite CH$_{3}$NH$_{3}$PbI$_{3}$ has enabled solar cells to reach an efficiency of about 18\%, demonstrating a pace for improvements with no precedents in the solar energy arena. Despite such explosive progress, the microscopic origin behind the success of such material is still debated, with the role played by the organic cations in the light-harvesting process remaining unclear. Here van-der-Waals-corrected density functional theory calculations reveal that the orientation of the organic molecules plays a fundamental role in determining the material electronic propertie…
Electromagnetic properties of doped perovskites depend sensitively on the doping level. Both the superconducting transition temperature of Bi2Sr2Ca(Pr)Cu2O8+d compounds and the magnetic and electronic transport properties of La(Sr)Co(Fe)O3 perovskites change dramatically with the doping level. Apart from doping, oxygen deficiency is influenced by the details of preparation processes such as calcination and sintering. Simultaneous determination of constituents is of crucial importance from sample characterization point of view. Quantitative analysis of perovskite oxides can be performed by Seco…
Doping ferroelectrics with carriers is often detrimental to polarization. This makes the design and discovery of metals that undergo a ferroelectric-like transition challenging. In this letter, we show from first principles that the oxygen octahedral rotations in perovskites are often enhanced by electron doping, and this can be used as a means to strengthen the structural polarization in certain hybrid-improper ferroelectrics -- compounds in which the polarization is not stabilized by the long range Coulomb interactions but is instead induced by a trilinear coupling to octahedral rotations. W…
Electron- and hole-doped La$_2$CoMnO$_6$(LCMO) are investigated using first principles DFT calculations. Hole and electron doping are achieved respectively by introducing Sr$^{2+}$ at La$^{3+}$ sites and by inducing O-site vacancies in LCMO. Electronic structure calculations suggest that hole doping alters the charge and valence state of Co ions, whereas electron doping influences the Mn ions. Introduction of defects is found to enhance antisite disorder(ASD) at Co/Mn site, which is expected to influence the magnetodielectric properties of the system. Our calculations suggest that while ASD an…
This study is carried out using first principles density functional theory calculations within gpaw code. Atomic size effect is analyzed and investigated by doping either Li, Cs or both on Barium doped BiFeO$_3$ (BFO) which belongs to monoclinic $P2_1/m$ space group. The calculated results reveal that Cs doped BFO had significantly improved photocurrent density seemingly due to broadened absorption peaks and biplasmons generation. Co-doping two atoms with large size difference have a significant effect on plasmon width and peak than doping with a single and small sized atom. At higher photon e…
Density functional theory based First Principles calculations were used to study the effect of Silicon (Si) doping on the structural, electronic and optical properties of CsCaI3. From our calculations, we predict that CsCaI3 can form stable perovskite structure. It is also observed that after substitutional doping of Si in CsCaI3, the material still can stay in perovskite form. Band structure studies showed that with Si doping, the band gap can be varied from 4.76eV for un-doped CsCaI3 to 0.639eV for 75 percent Si doped CsCaI3. The optical absorption spectra of the materials showed that Si dop…
Metal-halide perovskite nanocrystals have demonstrated excellent optoelectronic properties for light-emitting applications. Isovalent doping with various metals (M2+) can be used to tailor and enhance their light emission. Although crucial to maximize performance, an understanding of the universal working mechanism for such doping is still missing. Here, we directly compare the optical properties of nanocrystals containing the most commonly employed dopants, fabricated under identical synthesis conditions. We show for the first time unambiguously and supported by first principles calculations …
We discovered that La-doped BaSnO3 with the perovskite structure has an unprecedentedly high mobility at room temperature while retaining its optical transparency. In single crystals, the mobility reached 320 cm^2(Vs)^-1 at a doping level of 8x10^19 cm^-3, constituting the highest value among wide-band-gap semiconductors. In epitaxial films, the maximum mobility was 70 cm^2(Vs)^-1 at a doping level of 4.4x10^20 cm^-3. We also show that resistance of (Ba,La)SnO3 changes little even after a thermal cycle to 530 Deg. C in air, pointing to an unusual stability of oxygen atoms and great potential f…
Ravishankar et al. claimed the drive-level capacitance profiling (DLCP) method cannot resolve trap density along depth direction in perovskites with given thickness, and explained the measured charges to be a consequence of geometrical capacitance and diffusion capacitance. We point out that the trap densities in DLCP method are derived from the differential capacitance at different frequencies, and thus the background charges caused by diffusion and geometry capacitance has been subtracted. Even for the non-differential doping analysis by DLCP, the contribution from diffusion capacitance is s…
The effective mass is one of the main factors determining the Seebeck coefficient and electronic conductivity. Nb-doping increases the effective mass because of two reasons, lattice constants increase and electronic effects. In this ab-initio study the effective mass is estimated from the curvature of electronic bands and it could be clarified that the deformation of SrTiO3 crystals has a significant influence on bandgap and effective DOS and band mass, which are both in excellent agreement to experimental data. However, the electronic effect due to the e2g- band flattening near the Gamma-poin…
Recent work suggested that head-to-head and tail-to-tail domain walls could be induced to form in ferroelectric superlattices by introducing compensating "delta doping" layers via chemical substitution in specified atomic planes [Phys. Rev. B 73, 020103(R), 2006]. Here we investigate a variation of this approach in which superlattices are formed of alternately stacked groups of II-IV and I-V perovskite layers, and the "polar discontinuity" at the II-IV/I-V interface effectively provides the delta-doping layer. Using first-principles calculations on SrTiO3/KNbO3 as a model system, we show that …
Recently, direct bandgap double perovskites are becoming more popular among photovoltaic research community owing to their potential to address issues of lead (Pb) toxicity and structural instability inherent in lead halide (simple) perovskites. In this study, In-Ag based direct bandgap double perovskite, Cs2AgInCl6 (CAIC), is treated with transition metal doping to improve the optoelectronic properties of the material. Investigations of structural and optoelectronic properties of Cu-doped CAIC, Cs2Ag(1-x)CuxInCl6, are done using ab-initio calculations with density functional theory (DFT) and …
Hybrid Lead halide perovskites, despite having unique intrinsic properties with the possibility of flexible synthesis and device fabrication, still suffer from two fundamental issues, i.e. stability in external environment and toxicity due to lead. More recently, double perovskite materials have emerged as a promising choice. The main outcome from various studies on this class can essentially be summarized into two categories, (i) either they have indirect band gap or (ii) direct but large optical band gap, which are not suitable for solar devices. Here we propose a combinatorial set of stable…
Dynamical stability and multifunctional properties of Ni2+/Pr3+ co-doped CsPbCl3 perovskite: insights from first-principles lattice dynamics and carrier transport
University of West Bohemia, New Technologies – Research Centre（西波希米亚大学，新技术研究中心）
Single crystals of electron-doped SrMnO3 with a cubic perovskite structure have been systematically investigated as the most canonical (orbital-degenerate) double-exchange system, whose ground states have been still theoretically controversial. With only 1-2% electron doping by Ce substitution for Sr, a G-type antiferromagnetic metal with a tiny spin canting in a cubic lattice shows up as the ground state, where the Jahn-Teller polarons with heavy mass are likely to form. Further electron doping above 4%, however, replaces this isotropic metal with an insulator with tetragonal lattice distorti…
Zero dimensional perovskite Cs4PbBr6 has attracted considerable attention recently not only because of its highly efficient green photoluminescence (PL), but also its two highly debated opposing mechanisms of the luminescence: embedded CsPbBr3 nanocrystals versus intrinsic Br vacancy states. After a brief discussion on the root cause of the controversy, we provide sensitive but non-invasive methods that can not only directly correlate luminescence with the underlying structure, but also distinguish point defects from embedded nanostructures. We first synthesized both emissive and non-emissive …
We have investigated cobaltite relatives of the layered perovskite cuprates and nickelates, Pr$_{2-x}$Ca$_x$CoO$_4$ ($0.39 \leq x \leq 0.73$) and La$_{2-x}$Sr$_x$CoO$_4$ ($x = 0.61$), using elastic neutron scattering. We have discovered doping-dependent incommensurate short-range ordering of charges and magnetic moments, which in cobaltites occur in the range of heavy doping, $ 0.5 \lesssim x \lesssim 0.75$. The charge order exists already at room temperature and shows no change on cooling. The incommensurability of its propagation vector, ${\bf Q}_c = (ε_c,0,l)$, roughly scales with the conce…
The new perovskite cuprate material Sr$_{8}$CaRe$_{3}$Cu$_{4}$O$_{24}$, which behaves ferrimagnetically and shows an unusually high Curie temperature ($T_c \sim$ 440 K), is found from density-functional theory calculation to display several surprising properties after hole doping or chemical substitution: (1) Half metal (HM) is realized by replacing Re with W or Mo while $T_c$ remains high; (2) hole-doped Sr$_{8}$CaRe$_{3}$Cu$_{4}$O$_{24}$ is also HM with high $T_c$. Moreover, we find that the O atoms will carry a large magnetic moment after hole doping, which is in sharp contrast with the gen…
Due to the photo-instability and hysteresis of TiO$_2$ electron transport layer (ETL) in perovskite solar cells (PSCs), novel electron transport materials are highly demanded. Here, we show ideal band alignment between La-doped BaSnO$_3$ (LBSO) and methyl ammonium (MA) lead iodide perovskite (MAPbI$_3$). The CH$_3$NH$_3$PbI$_3$/La$_x$Ba$_{(1-x)}$SnO$_3$ interface forms a stable all-perovskite heterostructure. The selective band alignment is manipulated with band gap renormalization by La-doping on the Ba site. LBSO shows high mobility, photo-stability, and structural stability, promising the n…
The long-term stability of halide perovskite solar cells (PSCs) remains the critical problem of this photovoltaic technology. Different structural defects formed in the thin-film perovskite films were considered as a main trigger for the decomposition of the absorber and corrosion of the interfaces in the device structure. The changes in the stability performance of the PSCs require a detailed analysis of the defects generated under external stress (light and heat). Using admittance, deep-level transient spectroscopy (DLTS) and reverse DLTS we determined the evolution of the defect energy leve…
