Doped System Research Articles

Theoretical study of adsorption of gas (CO, CO2, NH3) by metal (Au, Ag, Cu)-doped single-layer WS2.

The adsorptions of gas (CO, CO2, NH3) by metal (Au, Ag, Cu)-doped single layer WS2 are studied by density functional theory. The doping of metal atoms makes WS2 behave as n-type semiconductors. The final adsorption sites for CO, CO2, and NH3 are close to the atomic sites of the doped metal. The adsorptions of CO and NH3 gases on Cu/WS2, Ag/WS2, and Au/WS2 are dominated by chemisorption. The doped metal atoms enhance the hybridization of the substrate with the gas molecular orbitals, which contributes to the charge transfer and enhances the adsorption of the gas with the material surface. The adsorptions of CO and NH3 on Cu/WS2 and Ag/WS2 allow favorable desorption in a short time after heating. The single-layer Cu/WS2 is proved to have the potential to be used as a reliable recyclable sensor for CO. This work provides a theoretical basis for developing high-performance WS2-based gas sensors. In this paper, the adsorption energy, electronic structure, charge transfer, and recovery time of CO, CO2, and NH3 in the doped system have been investigated based on the CASTEP code of density functional theory. The exchange correlation function used is the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The TS (Tkatchenko-Scheffler) dispersion correction method was used to involve the effects of van der Waals interaction on the adsorption energies for all adsorption system. The ultrasoft pseudopotentials are chosen and the plane-wave cut-off energies are set to 500eV. The k-point mesh generated by the Monkhorst package scheme is used to perform the numerical integration of the Brillouin zone and 5 × 5 × 1k-point grid is used. The tolerances of total energy convergence, maximum ionic force, ionic displacement, and stress component are 1.0 × 10-5eV/atom, 0.03eV/Å, 0.001Å, and 0.05 GPa, respectively.

Improved ferroelectricity and endurance in Ca doped Hf0.5Zr0.5O2 films

Doped Hf0.5Zr0.5O2 materials have drawn increasing attention due to the excellent ferroelectric properties, but the relevant research is just in the preliminary stage and the reported doped systems are rare. In this work, Ca doped Hf0.5Zr0.5O2 (Ca:HZO) ferroelectric films were successfully fabricated via chemical solution deposition and investigated for the first time. It is observed that Ca doping induces a phase transformation from monoclinic to orthorhombic/tetragonal and then to monoclinic/tetragonal. The highest orthorhombic phase fraction is achieved in 2.5 mol% Ca doped HZO film, contributing to the optimum ferroelectric property with the largest remnant polarization of 14.00 μC/cm2 after 105 cycles. Additionally, the leakage current density is observed to decrease with increasing Ca content, which is mainly associated with the changes of grain size and surface roughness. As a result, the endurance is significantly improved in the Ca doped films, and an excellent endurance of 1010 cycles is achieved in the 2.5 mol% Ca doped film. These results suggest that Ca doping can enhance the ferroelectric and endurance properties of HZO films by optimizing the phase and morphological structure.

Highly crosslinked polymeric matrix for efficient ultralong dual-mode afterglow with multiple responses

Organic persistent luminescence (OPL) materials have enjoyed a long term research interest for promising applications in optical encryption, bio-imaging and optoelectronic devices. However, to achieve further promotion in afterglow efficiency and stability for responsive OPL systems are still challenging. Herein, an efficient responsive OPL system is prepared by doping an acridine derivative in a highly crosslinked poly(N-methylol acrylamide) matrix. The resulted doped polymeric system exhibits persistent phosphorescence and thermally activated delayed fluorescence with a high afterglow quantum yield up to 82.8% under ambient conditions without photoactivation for oxygen consuming. Benefitted from the dense structure brought by the chemical crosslinking with rich hydrogen bonding, the system exhibits good resistance to different organic solvents and shows response to water without complete afterglow quenching. Moreover, the dual-mode delayed emission consisting of persistent delayed fluorescence and phosphorescence provides time- and temperature-dependent OPL color. Benefitted from the stable feature, high afterglow efficiency and multiple stimuli-responses, the system can serve as OPL inkjet printing, providing potential applications in anti-counterfeiting and data-storage.

Time-Dependent Color-Changing Room-Temperature Phosphorescence Materials with Mutual Achievement between Guest and Host Molecules.

Host-guest doping strategy has gradually become the mainstream in constructing organic room-temperature phosphorescence (RTP) materials. The two-component doped system typically emits monochromatic phosphorescence dominated by the guest molecule, which also means that the intrinsic phosphorescence emission of the host molecule is not well utilized. In this work, a time-dependent color-changing RTP material is constructed based on host-guest doped system, in which the initial yellow phosphorescence stems from the isoquinoline-pyrazole guest and the final cyan phosphorescence originates from the intrinsic emission of the polymer host. The phenomenon of the strong interaction between host and guest molecules leading to their respective intrinsic phosphorescence provides new design inspiration for designing and developing two-component doped materials with RTP properties of color variation over time.

Revisiting the validity of the ‘Garvie criterion’ for the stabilization of doped tetragonal zirconia systems

Revisiting the validity of the ‘Garvie criterion’ for the stabilization of doped tetragonal zirconia systems

Modulation of monolayer SnSe2 optoelectronic properties by applied electric field and atomic doping

Based on the first principles, we have calculated the influence of the applied electric field and doped X (X = N, P, As, Sb) atoms on the optoelectronic properties and phonon dispersion of the monolayer 2D material SnSe2. The calculation results show that intrinsic SnSe2 is a semiconductor with a band gap value of 0.884 eV. The doping of X atoms improves the energy band tunability of the monolayer SnSe2 system and becomes more stable. The N-doped SnSe2 system has the most stable structure and the best doping performance. When the electric field strength of 0.3 V/Å is applied on the surface of the N-doped system, the band gap of the system increases. The energy gap gradually decreases when the electric field strength continues to increase from 0.3 V/Å to 0.9 V/Å. At an applied electric field strength of 0.9 V/Å, the system changes from semiconductor to metallic properties. As far as the optical properties are concerned, the applied electric field increases the static refractive index of the system, the imaginary part of the photoconductivity increases, the energy loss function decreases, and the light absorption performance improves. The applied electric field successfully enhanced the optical properties of the SnSe2 system. The applied electric field strength of 0.9 V/Å doped N system has the best optical properties. This provides a new way to explore the optoelectronic devices based on the SnSe2 doped system.

Tuning triplet excitons and dynamic afterglow based on host-guest doping

Designing persistent dual-band afterglow materials with thermally activated delayed fluorescence (TADF) and room temperature phosphorescence (RTP) contributed to solving the problems of homogenization and singularity in long afterglow materials. Here, six aryl acetonitrile (CBM) and aryl dicyanoaniline (AMBT) derivatives, used as host and guest materials respectively, were successfully designed and synthesized based on the isomerization effect. Among of them, 0.1 % m-CBM/p-AMBT showed the longest dual-band TADF (540 ms) and RTP lifetimes (721 ms), as well as persistent afterglow over 8 s, whose fluorescence (ΦFL), TADF (ΦT) and RTP (ΦP) quantum yields were 0.11, 0.06 and 0.22 in sequence. More interestingly, some doping systems constructed by CBM and AMBT series compounds showed persistent triple-band emissions composed of TADF, unimolecular and aggregated AMBT series compounds. What’s more, ΦFL, ΦT and ΦP of 1 % o-AMBT@PMMA film were up to 0.17, 0.17, 0.23 in turn, with TADF, RTP and afterglow lifetimes of 606 ms, 727 ms, and 10 s respectively. TADF and RTP emission of CBM/AMBT series doping systems was attributed to host sensitized guest emission. Besides, the comparison displayed AMBT series compounds had bigger intensity ratios between TADF and RTP emission in PMMA films compared to in CBM series compounds. Finally, a series of data encryption were successfully constructed based on different afterglow lifetimes of the doping systems, and a dynamic anti-counterfeiting pattern was prepared by using different temperature responses of TADF and RTP emissions.

Impact of high sensitizer doping on the transient multiband upconversion luminescence in β-NaYF4:Yb/Ho microcrystals

Under intense near-infrared light excitation, upconversion luminescence (UCL) nanomaterials exhibit multiband emission and high sensitizer quenching concentration, indicating the potential to enhance upconversion (UC) quantum efficiency. In comparison to other common activator ions (e.g. Er3+, Tm3+, Ho3+), Ho3+ possesses abundant energy levels. However, previous studies mostly focused on the red (Ho3+:5F5 → 5I8) and green (Ho3+:5F4,5S2 → 5I8) emissions. In this paper, we have examined the transient UCL characteristics of β-NaYF4:Yb/Ho microcrystals (MCs) excited by a high-power 976 nm ns pulsed laser (∼0.32 GW/cm2). The energy transfer (ET) pathways with varying Yb3+ doping (20–98 mol%) are determined by the time evolution spectra. In high Yb3+ doping system (98 mol%), the electron population of Ho3+ accelerates, and the multiband UC rise is shortened by 6 times (from ∼3 μs to ∼500 ns). We identified a new pathway for electron populating with higher Yb3+ doping ( ≥ 40 mol%), which is Yb3+:2F5/2 + Ho3+:3L9 → Yb3+:2F7/2 + Ho3+:3M9. As Yb3+ concentration increases, the varying lifetime and intensity distribution of UCL leads to variations in the luminescence color evolution. Our result shows that altering the Yb3+ doping concentration provides a way to control the energy flow between energy levels of Ho3+, which can modulate the rise time and color evolution of Yb–Ho co-doped UC MCs. This study is expected to promote the advancement of fast-respond optoelectronic devices, UC displays, and micro-nano lasers. Kewordsmultiband upconversion luminescence; high-power excitation; upconversion luminescence dynamics; high sensitizer concentration; upconversion pathways.

Hierarchical Dual‐Mode Efficient Tunable Afterglow via J‐Aggregates in Single‐Phosphor‐Doped Polymer

AbstractThe development of polymer‐based persistent luminescence materials with color‐tunable organic afterglow and multiple responses is highly desirable for applications in anti‐counterfeiting, flexible displays, and data‐storage. However, achieving efficient persistent luminescence from a single‐phosphor system with multiple responses remains a challenging task. Herein, by doping 9H‐pyrido[3,4‐b]indole (PI2) into an amorphous polyacrylamide matrix, a hierarchical dual‐mode emission system is developed, which exhibits color‐tunable afterglow due to excitation‐, temperature‐, and humidity‐dependence. Notably, the coexistence of the isolated state and J‐aggregate state of the guest molecule not only provides an excitation‐dependent afterglow color, but also leads to a hierarchical temperature‐dependent afterglow color resulting from different thermally activated delayed fluorescence (TADF) and ultralong organic phosphorescence (UOP) behaviors of the isolated and aggregated states. The complex responsiveness based on the hierarchical dual‐mode emission can serve for security features through inkjet printing and ink‐writing. These findings may provide further insight into the regulated persistent luminescence by isolated and aggregated phosphors in doped polymer systems and expand the scope of stimuli‐responsive organic afterglow materials for broader applications.

Hierarchical Dual-Mode Efficient Tunable Afterglow via J-Aggregates in Single-Phosphor-Doped Polymer.

The development of polymer-based persistent luminescence materials with color-tunable organic afterglow and multiple responses is highly desirable for applications in anti-counterfeiting, flexible displays, and data-storage. However, achieving efficient persistent luminescence from a single-phosphor system with multiple responses remains a challenging task. Herein, by doping 9H-pyrido[3,4-b]indole (PI2) into an amorphous polyacrylamide matrix, a hierarchical dual-mode emission system is developed, which exhibits color-tunable afterglow due to excitation-, temperature-, and humidity-dependence. Notably, the coexistence of the isolated state and J-aggregate state of the guest molecule not only provides an excitation-dependent afterglow color, but also leads to a hierarchical temperature-dependent afterglow color resulting from different thermally activated delayed fluorescence (TADF) and ultralong organic phosphorescence (UOP) behaviors of the isolated and aggregated states. The complex responsiveness based on the hierarchical dual-mode emission can serve for security features through inkjet printing and ink-writing. These findings may provide further insight into the regulated persistent luminescence by isolated and aggregated phosphors in doped polymer systems and expand the scope of stimuli-responsive organic afterglow materials for broader applications.

Doping Strategy of Monolayer MoS2 to Realize the Monitoring of Environmental Concentration of Desflurane: A First-Principles Study.

Desflurane is a new volatile inhalation anesthetic that is widely used in medical operation. However, various diseases can be caused by chronic exposure to desflurane, which is also a greenhouse gas. Therefore, it is urgent to find a suitable method for monitoring desflurane. In this paper, the process of doping of Pd, Pt, and Ni on the MoS2 surface is simulated to determine the stability of the doping structure based on first-principles. The adsorption properties and sensing properties of Pd-MoS2, Pt-MoS2, and Ni-MoS2 on desflurane are explored by parameters including independent gradient model based on Hirshfeld partition (IGMH), electron localization function (ELF), and density of states (DOS), sensibility, and recovery time, subsequently. The doping results show that the three doping systems (Pd-MoS2, Pt-MoS2, and Ni-MoS2) are structurally stable, and the chemical bonds are formed with MoS2. The adsorption results show the best chemisorption between Pt-MoS2 and desflurane with the chemical bonds between them. The results of IGMH, ELF, and DOS also confirm it. The sensing characterization results show that the recovery time of Pt-MoS2 ranges between 85.27 and 0.027 s, and the sensitivity ranges from 99.26 to 25.69%, all of which can meet the requirements of the sensor. Considering the adsorption effect and sensing characteristics, Pt-MoS2 can be used as a gas-sensitive material for detecting the concentration of desflurane.

(Invited) Solving the Energy Storage and Energy Conversion Conundrum – Materials to the Rescue

Energy storage systems have witnessed a meteoric rise ever since Sony commercialized the first Li-ion battery in 1994. Over the years, there have been a plethora of cathode, anode and electrolyte systems developed with stable cycle life and high coulombic efficiencies currently deployed in commercial electric vehicles. Similarly, alternate silicon and tin anodes were targeted as the next generation anodes to ubiquitous carbon. Recalcitrant volume expansion and ensuing solid electrolyte interphase (SEI) issues have reverted the focus back to the omnipresent high-energy density Li metal with efforts to overcome the ominous flammability and safety issues. Escalated impending demand for higher energy density have also made sulfur, an economic and common industrial effluent an attractive active material reverting attention back to Li-S batteries. Similarly, the portentous signs of global warming and the concomitant desire for developing green energy solutions have made hydrogen an imperative and attractive energy source providing the impetus for economic proton exchange membrane (PEM)-based water electrolysis (PEMWE) and fuel cells (PEMFCs). Like the energy storage field, PEMWE and PEMFCs have also witnessed intense research activity over the years following the early work on direct methanol fuel cells (DMFC). Developing high performance materials systems for energy storage and super responsive low-cost electrocatalysts still remain the major conundrum for developing high energy density and high-power density energy storage and conversion systems, respectively.This presentation will discuss the materials challenges that need to be overcome in Li-S batteries and PEM-based water electrolysis and fuel cells. Specifically, efforts aimed at achieving high-energy density cathodes and anodes as well as electrolyte additives for meeting the 500 Whkg-1 energy density targets for electric vehicle technology will be discussed. High sulfur (4-6 mg/cm2) loaded confined cathodes with unique ability to trap the pernicious polysulfide species combined with unique theoretical first principles calculations derived functional electrocatalysts exhibiting the propensity to reversibly catalyze the formation of Li2S and elemental S will be discussed. In tandem, progress made in generating new dendrite-free anodes and low-density current collectors exhibiting areal capacities as high as 15 mAh/cm2 with stable cycling over 100 cycles as well as electrolyte additives matching the cathode and anode performances will be outlined. Similarly, the journey into developing innovative low temperature chemical complexation approaches to novel bifunctional metallic nanostructured electrocatalysts first for DMFC systems and later how the unique approaches were modified targeting acid mediated PEMWE and PEMFCs comprising nanoscale metallic and complex ceramic doped oxide systems will be presented and discussed. Specifically, efforts made in the direction of realizing a unitized regeneration fuel cell (URFC) systems will be outlined and discussed in detail.

Enhancing the Room-Temperature Phosphorescence Performance by Salinization of Guests.

Although the host-guest doped strategy effectively improves the phosphorescence performance of materials and greatly enriches the variety of materials, most of the guests are organic molecules with weak luminescence ability, which leads to the need for further improvement in the phosphorescence performance of doped materials. Herein, by salinization of organic molecules, the luminescence performance of the guests was effectively improved, thereby significantly enhancing the phosphorescence performance of the doped system. A compound 4-(naphthalen-2-yl)quinoline (QL) containing nitrogen atom was synthesized as initial guest, then QL was salted to obtain six organic salt guests containing anions BF4-, PF6-, CF3SO3-, N(CF3SO2)2-, ClO4-, and C4F9SO3-, respectively. Two doped systems were constructed using benzophenone and poly(methyl methacrylate) as the hosts. The phosphorescence quantum yield and phosphorescence lifetime of doped materials with QL as guest were only 4.1%/5.2% and 131 ms/141 ms, while those of doped materials with salinized molecules as guests were improved to 32-39% and 534-625 ms, respectively. The single-crystal structures and theoretical calculations indicated that anions can not only enhance the intermolecular interaction of guests but also increase the spin-orbit coupling constant. This work provides an effective strategy for improving the phosphorescence performance of doped materials.

Effects of high valency and polarizability ion (W6+) on the phase evolution of CaZr1–2xLn2xTi2–xWxO7 zirconolite-based solid solution (Ln = Nd, Sm, Gd, Ho, Yb)

Zirconolite-based structures have served as robust matrices for the incorporation of minor actinide-rich high-level waste (HLW). The co-doping effects are critical for exploring the phase evolution of zirconolite-based structures, thereby providing a guide for HLW immobilization. Nevertheless, few studies have studied the synergistic effect of high valent ion W6+ and Lanthanides (Ln, surrogates to minor actinides) co-doping. This study proposed a systematical study on the Ln-W (Ln = Nd, Sm, Gd, Ho, Yb) co-doping in zirconolite-derived structure using X-ray diffraction (XRD) and scanning electron microscope with energy dispersive X-ray spectroscopy (SEM-EDX). The results showed that near-single-phase zirconolite-2M was recorded for samples with low level doping of Ln-W (Nd–W, Sm–W and Gd–W with x = 0.05; Ho–W and Yb–W with x = 0.05–0.1), and its structure underwent a moderate expansion along the c-axis, as revealed by a Pawley refinement method. One key finding is that near-single-phase zirconolite-2M was recorded for samples with low level doping of Ln-W (Nd–W, Sm–W and Gd–W with x = 0.05; Ho–W and Yb–W with x = 0.05–0.1), and its structure underwent a moderate expansion along the c-axis, as revealed by a Pawley refinement method. Notably, in addition to a transformation from zirconolite-2M to pyrochlore, a pseudo-yellow phase CaWO4 was also noted with increasing co-doping contents. This work demonstrates that the high charge compensator W6+ and lanthanides can be simultaneously incorporated into zirconolite structure, and a different phase transformation was revealed compared to that in low valent element doping system, which gives a new insight into the optimization of HLW immobilization route.

Photoelectric properties of metallic elements doping and adsorption on graphene/black phosphene heterojunction

The electronic, optical properties and work function of Ti, Mg, Be doping and adsorption on G/BP heterojunction are investigated. The Eb of G/BP doping and adsorption with Ti, Mg and Be are analyzed. The special properties of single-layer material are preserved in G/BP and band gap is opened with 50 meV. Ti, Mg and Be doping and adsorption on G/BP exhibit metallic properties and doping atoms form impurity levels near Fermi level. Except for Ti-G system, Ti doping and adsorption systems exhibit strong ferromagnetic metallicity. Doping atoms Ti, Mg, and Be all lose electrons, while G/BP gains electrons. The doping and adsorption systems have electrostatic potential difference, indicating the formation of internal electric field from BP layer to G layer. Work function of G/BP is 4.481 eV, that of Ti, Mg, and Be adsorption on G/BP decrease compared to G/BP, indicating that Ti, Mg, and Be adsorption can improve conductivity of system. The research of optical properties indicates that Ti-GB has a large absorption coefficient in visible light range.

Half-metallic ferromagnetism with high critical temperatures in Substitutionally Doped Rare-Earth 2D Germanene

This work delves deep into the exploration of Rare-earth (RE) replacement doping germanene monolayers, where RE elements stand out for their fascinating electronic and magnetic nature derived from the elusive f-orbitals. Employing density functional theory (DFT) calculations, we unveil the electronic and magnetic characteristics of doped germanene systems. With its two-dimensional honeycomb structure, germanene holds immense promise for a wide range of applications within group IV materials. Through the discussion, we deeply uncover how the substitution of two specific concentrations of RE-atoms, namely La, Ce, Pr, Nd, Sm and Pm, transforms semi-metallic non magnetic germanene to half-metallic ferromagnets with remarkably high critical temperatures, when Hubbard correction is considered. These revelations not only deepen our comprehension of integrating f-orbitals into germanene but also open up exciting avenues for advancements in spintronic devices and beyond.

Effect of Pb-site doping on the structure, electronic and mechanical properties of CsPbI3 perovskite: A first-principles study

CsPbI3 has received a great deal of attention as the light-harvesting component of pure inorganic perovskite solar cells (PSCs). It is revealed that Pb-site doping is an effective way to enhance the electrical and optical properties of CsPbI3 compared with other methods. In this study, within the framework of the density functional theory (DFT), first-principles method was used to investigate different Pb-site ionic doping effect on the structural, mechanical, electrical, and optical properties of CsPbI3. We considered totally 11 doping elements, each with a doping concentration of 12.5 % (denoted as CsPb0.875M0.125I3, M is the doping element). The results revealed that all the doping systems are structurally stable with decreased bandgap values compared with the pristine CsPbI3. CsPb0.875M0.125I3 (M=Ge, Sn) exhibits similar behavior to CsPbI3, while CsPb0.875M0.125I3 (M= As, Sb, Bi) series present electron-doping character and CsPb0.875M0.125I3 (M=Ga, In, Tl) shows hole-doping effect. Mechanically, all the other elements mono-doped CsPbI3 satisfy the stability requirement except CsPb0.875Ga0.125I3. Moreover, most of doping systems show enhanced the absorption strength in the visible light region. By synthetically considering the mechanical, electronic and optical properties, it is suggested that CsPb0.875M0.125I3 (M=Sb, Fe) exhibit relatively superior characteristics compared with pristine and other elements mono-doped CsPbI3. Results obtained in the present work may provide valuable guidance for the synthesis and the performance refinement of all-inorganic CsPbI3-based PSCs in the future.

Effects on magnetocaloric and magnetoresistive properties due to nonmagnetic Zn2+ substitution at Mn-site in charge-ordered Pr0.5Ca0.5MnO3 manganite

This study of nonmagnetic Zn-substitution effect on the charge-ordered behavior of Pr0.5Ca0.5Mn1-xZnxO3 (x = 0.0, 0.1) compounds reveal the weakening of strong charge-ordered antiferromagnetic state of the parent compound (x = 0.0). Magnetocaloric effect (MCE) has been calculated using a Python package from isothermal M-H data for these samples. A prominent ferromagnetic contribution in the antiferromagnetic matrix for Mn-site doping is observed, which removes the inverse MCE observed in the pristine sample below the charge ordering temperature TCO. Development of ferromagnetism in the doped system exhibits a metal-insulator transition at TMI = 90 K under 7 T magnetic field and large magnetoresistance (> 99 %), which is not observed in parent compound. Magnetic field-dependent hysteresis at low temperature reveals the ferromagnetic metastability and first-order nature of magnetic phase transition. Random occupation of Zn at the Mn-site of the parent compound disrupts 1:1 Mn3+/Mn4+ charge-ordered superstructure of the parent compound which weakens the charge-ordered antiferromagnetic strength promoting ferromagnetism and double-exchange interaction through an enhanced 2p-3d hybridization between Mn and O ions.

Effect of Co- and Fe-doping on magnetic and optical properties of SnS2 monolayer

The magnetic and optical properties of pure, Co/Fe single- and co-doped of SnS2 monolayers are studied by using the first-principles calculation. Results show that all the doping systems are stable. The band structures of Sn15Co1S32 and the configuration I of the Sn14Fe1Co1S32 monolayers show metal behavior. While the band structure of Sn15Fe1S32 monolayer show half-metal behavior. The estimated TC value for the configuration I of the Sn14Fe1Co1S32 monolayer is bout 696.27 K. The absorption spectrums of doping systems have a red shift. The results indicate that Co/Fe doped SnS2 monolayer systems are promising candidate materials for new spintronics and optoelectronic device.

Boron-Doped Dinickel Phosphide to Enhance Polysulfide Conversion and Suppress Shuttling in Lithium-Sulfur Batteries.

Lithium-sulfur (Li-S) batteries are promising for next-generation high-energy energy storage systems. However, the slow reaction kinetics render mobile polysulfides hardly controlled, yielding shuttling effects and eventually damaging Li metal anodes. To improve the cyclability of Li-S batteries, high-efficiency catalysts are desired to accelerate polysulfide conversion and suppress the shuttling effect. Herein, we studied a doping system with Ni2P and Ni2B as the end members and found a B-doped Ni2P catalyst that demonstrates high activity for Li-S batteries. As anionic dopants, B demonstrates an interesting reverse electron transfer to P and tunes the electronic structure of Ni2P dramatically. The resultant B-doped Ni2P exhibits short Ni-B bonds and strong Ni-S interaction, and the electron donation of B to P further enhances the adsorption of polysulfide on catalysts. The S-S bonds of polysulfides were activated appropriately, therefore decreasing a low energy barrier for conversion reactions.