Nonmetal Doping Research Articles

MOF-derived nanocarbon materials for electrochemical catalysis and their advanced characterization

Because of the demand for clean and sustainable energy sources, nanocarbons, modified carbons and their composite materials derived from metal-organic frameworks (MOFs) are emerging as distinct catalysts for electrocatalytic energy conversion. These materials not only inherit the advantages of MOFs, like customizable dopants and structural diversity, but also effectively prevent the aggregation of nanoparticles of metals and metal oxides during pyrolysis. Consequently, they increase the electrocatalytic efficiency, improve electrical conductivity, and may play a pivotal role in green energy technologies such as fuel cells and metal-air batteries. This review first explores the carbonization mechanism of the MOF-derived carbon-based materials, and then considers 3 key aspects: intrinsic carbon defects, metal and non-metal atom doping, and the synthesis strategies for these materials. We also provide a comprehensive introduction to advanced characterization techniques to better understand the basic electrochemical catalysis processes, including mapping techniques for detecting localized active sites on electrocatalyst surfaces at the micro- to nano-scale and in-situ spectroscopy. Finally, we offer insights into future research concerning their use as electrocatalysts. Our primary objective is to provide a clearer perspective on the current status of MOF-derived carbon-based electrocatalysts and encourage the development of more efficient materials.

Enhanced Photocatalytic Activity of Metal‐Metal‐Nonmetal Multidoped TiO2 Nanoparticles towards Visible Light

AbstractTiO2 is the most important and remarkable material in photocatalytic applications. In the present work, pure and doped TiO2 nanoparticles were fabricated by the sol‐gel synthesis route. The impact of the metal and nonmetal dopants on the performance of the photocatalysts was examined systematically. X‐ray diffraction (XRD) analysis affirmed the existence of anatase and rutile phases in the fabricated nanoparticles. The diffuse reflectance spectroscopy (DRS) analysis confirmed that all doped TiO2 nanoparticles have a lower bandgap than undoped TiO2, and (N, Cu, Ag)‐doped TiO2 nanoparticles having the lowest bandgap (2.38 eV), demonstrating that metal‐metal‐nonmetal multidoping improves TiO2′s sensitivity towards visible light. In comparison to pure and other doped TiO2 nanoparticles, methylene blue (MB) photodegrades at a faster rate (rate constant of 0.04878 min−1) with the highest photocatalytic activity (99.61 % MB degradation) on the surface of (N, Cu, Ag)‐doped TiO2. The photocatalytic activities of TiO2 nanoparticles have been improved by multidoping in the following sequence: TiO2<N‐doped TiO2<(N, Cu)‐doped TiO2<(N, Ag)‐doped TiO2<(N, Cu, Ag)‐doped TiO2.

RuCo@P Core-Shell Nanoparticles Filled with Carbon Nanotubes for Highly Effective Catalytic Hydrolysis of Ammonia Borane

The doping of nonmetals in multiphase metal catalysts can effectively improve the catalytic performance and reduce the catalyst cost. In this study, we synthesized transition metal phosphide (RuCo@P/CNT) catalysts loaded on carbon nanotubes (CNT) using sodium borohydride (NaBH4) as the reducing agent. The microstructure and phase composition of RuCo@P/CNT nanoparticles were investigated using X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), transmission electron microscopy (TEM), and BET. RuCo@P/CNT nanoparticles show superior catalytic activity and cycle stability in the catalytic ammonia borane hydrolysis process compared to Ru/CNT and RuCo/CNT nanoparticles, retaining 65.74% of their initial catalytic activity after 5 reaction cycles. The test yielded values for turnover frequency and activation energy of 327.33 min-1 and 36.77 kJ·mol-1, respectively. Additionally, a kinetic isotope effect value of 2.61 for H2O/D2O showed that O-H bond breaking in proportional acceptor water is the decisive step in the dehydrogenation of ammonia borane, and based on this discovery, a specific mechanism for the catalytic hydrolysis of AB by RuCo@P NPs is postulated.

Influence of metal and nonmetal doping on wetting and dispersing characteristics of TiO2 pigment for coating applications

BackgroundDispersing of pigment particles in paint medium is the hardest stage in paint and coating production. Pigment agglomerates must be wetted, separated, and dispersed in paint matrix with a suitable distance from each other. MethodsIn the present work, we have studied the effect of doping of TiO2 pigment with metallic and nonmetallic elements on its wetting and dispersing properties. For this reason, TiO2 pigment was doped with Cu as a metallic and N as a nonmetallic element. Doped pigments were characterized by XRD, SEM, and FTIR and then wetting properties of the obtained pigments were tested by contact angle measurement with water. Also dispersing properties of pigments were studied by grinding time (dispersing time) in the ball mill apparatus. Significant findingsThe results showed that doping of TiO2 pigment with metallic element Cu reduced the contact angle whereas doping with non-metal element N caused to increase in the contact angle. Also, a complete test series of coatings prepared with these two doped pigments in comparison to unmodified pigments showed that the final properties of the paint film weren't affected by utilizing doped pigments.

New-type 2D iodine materials with tunable electronic transport impacted by the doping of nonmetal elements

Special structures and good characteristics make 2D iodine structures more appealing and valuable at high pressures. The electrical transport of such 2D iodine structures is theoretically studied here, taking the doping of nonmetal elements into account. Most doped devices show considerably greater equilibrium conductance than the original device. Devices with the dopants in lower atomic numbers show higher conductance. The transmission spectrum all around EF can be improved by the doping of nonmetal elements. Essentially, DDOS can well explain the variations in electron transmission probability caused by the doping of nonmetal atom for most doped devices, serving as one main inherent factor in electron transport. The influence of nonmetal dopants on transmission eigenstates varies according to the main group, essentially depending on the number of transferring channels and the strength of transmission eigenstates. Influenced by the bias, the conductance of such innovative devices fluctuates but with varied amplitudes. Every doping mode can enhance the conductance by applying the bias and such biases for all doping modes must cover lower biases. Unlike the dopants in larger atomic numbers, the devices with the dopants in smaller atomic numbers show much difference in size between the voltage interval that enhances and the voltage interval that weakens. The current grows linearly with bias. Nonmetal doping enables the current to increase at low voltages and decrease at high voltages, compared with the undoped device. The improved and attenuated effect on the current is good for doped devices with nonmetal elements in smaller atomic numbers, but poor in higher atomic numbers. These discoveries contribute significantly to our understanding of the effects of defects and elemental adsorption on electrical characteristics and give strong evidence for the use of new-type 2D iodine materials in controlled electronics and sensors.

Nanocosmos of catalysis: a voyage through synthesis, properties, and enhanced photocatalytic degradation in nickel sulfide nanocomposites.

Nanomaterials play a decisive role in environmental applications such as water purification, pollutant monitoring, and advanced oxidation-based remediation processes, particularly in semiconductor and metal sulfide-based photocatalysis. Metal sulfides are ideal for photocatalysis because of their unique optical, structural, and electronic characteristics. These properties enable the effective use of solar energy to drive various catalytic reactions with potential uses in environmental remediation with sustainable energy production. Among them, nickel sulfides (NiS) stand out for their narrow band gaps, high stability, and cost-effectiveness. This review thoroughly analyzes recent advancements in employing nickel-sulfide-based nanostructures for water decontamination. It begins by addressing environmental material needs and emphasizing the properties of nickel sulfide. To improve photocatalytic performance, controlled processes that affect the active structure, shape, composition, and size of nickel sulfide photocatalysts are examined, along with their synthesis methods. The heart of the review article is a detailed analysis of the modification of NiS through metal and non-metal doping, heterojunction, and nanocomposite formation for enhanced photocatalytic performance. The discussion also includes metal-modified nanostructures, metal oxides, and carbon-hybridized nanocomposites. This study underscores notable advancements in the degradation efficiency of NiS photocatalysts, rivaling their costly noble-metal counterparts. The analysis concludes with potential future directions for nickel sulfide-based photocatalysts in sustainable environmental remediation.

Theoretical investigation on enhanced HER electrocatalytic activities of SiC monolayers through nonmetal doping and strain engineering

Efficient hydrogen evolution reaction (HER) electrocatalysts are crucial for renewable energy storage and conversion.

Hollow carbon-based materials for electrocatalytic and thermocatalytic CO2 conversion.

Electrocatalytic and thermocatalytic CO2 conversions provide promising routes to realize global carbon neutrality, and the development of corresponding advanced catalysts is important but challenging. Hollow-structured carbon (HSC) materials with striking features, including unique cavity structure, good permeability, large surface area, and readily functionalizable surface, are flexible platforms for designing high-performance catalysts. In this review, the topics range from the accurate design of HSC materials to specific electrocatalytic and thermocatalytic CO2 conversion applications, aiming to address the drawbacks of conventional catalysts, such as sluggish reaction kinetics, inadequate selectivity, and poor stability. Firstly, the synthetic methods of HSC, including the hard template route, soft template approach, and self-template strategy are summarized, with an evaluation of their characteristics and applicability. Subsequently, the functionalization strategies (nonmetal doping, metal single-atom anchoring, and metal nanoparticle modification) for HSC are comprehensively discussed. Lastly, the recent achievements of intriguing HSC-based materials in electrocatalytic and thermocatalytic CO2 conversion applications are presented, with a particular focus on revealing the relationship between catalyst structure and activity. We anticipate that the review can provide some ideas for designing highly active and durable catalytic systems for CO2 valorization and beyond.

Manganese-cobalt hydroxide nanosheets anchored on a hollow sulfur-doped bimetallic MOF for high-performance supercapacitors and the hydrogen evolution reaction in alkaline media.

Nonmetallic doping and in situ growth techniques for designing electrode materials with excellent electrocatalytic activity are effective strategies to enhance the electrochemical performance. Bifunctional electrode materials for supercapacitors (SCs) and the hydrogen evolution reaction (HER) have attracted great interest due to their potential applications in green energy storage and conversion. Herein, the bimetallic MnCo LDH is anchored on a hollow sulfur (S)-doped MnCo-MOF-74 surface, forming a poplar flower-like 3D composite which is used for SCs and the HER in alkaline media. The fabricated S-MnCo-MOF-74@MnCo LDH/NF electrode exhibits a favorable specific capacitance of 1875.4 F g-1 at 1 A g-1 and steady long-term cycling performance. Moreover, the assembled HSC using S-MnCo-MOF-7@MnCo LDH/NF as the cathode material and active carbon (AC) as the anode material shows 546.4 F g-1 capacitance (1 A g-1) with a maximum energy density of 58 W h kg-1 at 14 000 W kg-1 power density. As an electrocatalyst, S-MnCo-MOF-7@MnCo LDH/NF exhibits excellent HER properties with a small Tafel slope of 128.9 mV dec-1 a low overpotential of 197 mV at 10 mA cm-2 and durable performance for 10 hours in alkaline media. The present work provides insights into understanding and designing active electrode materials for stable hydrogen evolution and high-performing supercapacitors in an alkaline environment.

Light-driven photocatalysis as an effective tool for degradation of antibiotics.

Antibiotic contamination has become a severe issue and a dangerous concern to the environment because of large release of antibiotic effluent into terrestrial and aquatic ecosystems. To try and solve these issues, a plethora of research on antibiotic withdrawal has been carried out. Recently photocatalysis has received tremendous attention due to its ability to remove antibiotics from aqueous solutions in a cost-effective and environmentally friendly manner with few drawbacks compared to traditional photocatalysts. Considerable attention has been focused on developing advanced visible light-driven photocatalysts in order to address these problems. This review provides an overview of recent developments in the field of photocatalytic degradation of antibiotics, including the doping of metals and non-metals into ultraviolet light-driven photocatalysts, the formation of new semiconductor photocatalysts, the advancement of heterojunction photocatalysts, and the building of surface plasmon resonance-enhanced photocatalytic systems.

Solar photocatalysts: non-metal (C, N, and S)-doped ZnO synthesized through an industrially sustainable in situ approach for environmental remediation applications.

One of the biggest issues the world is currently experiencing is the scarcity of pure water due to the contamination of pure water by human activities. Highly efficient, semiconducting photocatalytic materials have great potential as future catalytic materials for facilitating the clean-up process of contaminated water. Among the many semiconductor photocatalysts, non-metal-doped zinc oxide (ZnO) nanoparticles have attracted special attention in the scientific field for environmental remediation applications. The present paper reports an easy and viable synthesis of C-, N-, and S-based ZnO semiconductor photocatalysts through a simple heating method. The structural changes in the obtained samples were studied using XRD, TG/DTA, and FT-IR analyses, and morphological examinations were performed using TEM and SEM. The quantification of non-metal dopants was carried out using CNS and XPS analyses. The surface areas of the samples were analyzed using the BET method and the band energies of the samples were measured using UV-vis-diffuse reflectance Kubelka-Munk plots. Photoactivity studies were performed and revealed that the utilized in situ method resulted in the development of high-performance sulphur - (81.4%, k = 1.951 × 10-2 min-1), nitrogen - (78.5%, k = 2.271 × 10-2 min-1), and carbon - (67.2%, k = 1.392 × 10-2 min-1) doped ZnO photocatalysts. As revealed through XPS and UV analyses, a possible electron-transfer mechanism is suggested, wherein electronic transition occurred from different sub-bands when non-metal elements were introduced into the ZnO lattice. The study paves the way for the bulk-scale fabrication of doped nanoparticles through a simple heating method, whereby the unique combination of the present method with bandgap engineering will ultimately produce advanced non-metal-based ZnO photocatalysts that could find useful applications in sustainable industrial sectors.

Bio-inspired synthesis of N-doped TiO2/C nanocrystals using jellyfish mucus with high visible-light photocatalytic efficiency.

Non-metal doping of titanium dioxide (TiO2) has been widely investigated, because it can facilely improve the optical response of TiO2 under visible light excitation in environmental pollution treatments. In the ongoing efforts, however, little consideration has been given to the use of harmful marine organisms as dopants. Here, we employed the natural mucus proteins of the large harmful jellyfish Aurelia coerulea and Nemopilema nomurai, which have frequently bloomed in East Asian marginal seas in recent decades, to synthesize mesoporous nitrogen-doped TiO2 nanocrystals modified with carbon (N-TiO2/C) by a simple hydrothermal method. These nanocrystals were composed of predominantly anatase phase and a small amount of brookite phase TiO2. Their mesoporous structures changed with the variation of the volume ratio of jellyfish mucus added to tetrabutyl titanate (TBT). At the same ratio, larger surface area and pore volume but smaller pore size were observed in N-TiO2/C nanocrystals from N. nomurai rather than A. coerulea. Nitrogen was determinately doped into the lattice of the prepared nanocrystals and the carbon species were modified on their surfaces, which narrowed the band gap, facilitated the separation of photogenerated electron-hole pairs and favored the absorption of visible light, thus improving their visible light photocatalytic activity. The photocatalytic degradation efficiency of Rhodamine B (RhB) under visible light irradiation first increased and then decreased with the gradual increase of the volume ratio of jellyfish mucus proteins to TBT. The maximum reached 97.52% in 20 min from N-TiO2/C nanocrystals synthesized using N. nomurai mucus at the volume ratio of 4 : 1, which showed a remarkably strong visible light absorption, lower band gap energy and smaller electron transfer resistance. These N-TiO2/C nanocrystals also had a relatively stable crystal structure in multiple degradation reactions. The main active species including superoxide radicals (˙O2 -), photogenerated holes (h+) and hydroxyl radicals (˙OH) were found to play a major role in the degradation process of RhB. This study highlights the potential high-value reapplication of harmful jellyfish mucus as a natural organic matrix in fabricating advanced materials with optimized functional properties.

Microwave-assisted exploration of the electron configuration-dependent electrocatalytic urea oxidation activity of 2D porous NiCo2O4 spinel

Urea holds promise as an alternative water-oxidation substrate in electrolytic cells. High-valence nickel-based spinel, especially after heteroatom doping, excels in urea oxidation reactions (UOR). However, traditional spinel synthesis methods with prolonged high-temperature reactions lack kinetic precision, hindering the balance between controlled doping and highly active two-dimensional (2D) porous structures design. This significantly impedes the identification of electron configuration-dependent active sites in doped 2D nickel-based spinels. Herein, we present a microwave shock method for the preparation of 2D porous NiCo2O4 spinel. Utilizing the transient on-off property of microwave pulses for precise heteroatom doping and 2D porous structural design, non-metal doping (boron, phosphorus, and sulfur) with distinct extranuclear electron disparities serves as straightforward examples for investigation. Precise tuning of lattice parameter reveals the impact of covalent bond strength on NiCo2O4 structural stability. The introduced defect levels induce unpaired d-electrons in transition metals, enhancing the adsorption of electron-donating amino groups in urea molecules. Simultaneously, Bode plots confirm the impact mechanism of rapid electron migration caused by reduced band gaps on UOR activity. The prepared phosphorus-doped 2D porous NiCo2O4, with optimal electron configuration control, outperforms most reported spinels. This controlled modification strategy advances understanding theoretical structure-activity mechanisms of high-performance 2D spinels in UOR.

Simultaneous Morphology and Band Structure Manipulation of BiOBr by Te Doping for Enhanced Photocatalytic Oxygen Evolution.

The photocatalytic oxygen evolution of bismuth oxybromide (BiOBr) is greatly hindered by its low visible-light response and high electron-hole recombination. Nonmetal doping can effectively alleviate these issues, leading to improvement in photocatalytic performance. Herein, Bi2Te3 was introduced as both the Te doping source and the morphology-control template to improve the photocatalytic performance of BiOBr. Appropriate amounts of Te are critical to maintain the ultrathin plate-like structure of BiOBr, whereas excessive Te results in the formation of a flower-like architecture. Oxygen evolution activity disclosed that a plate-like structure is essential for realizing higher performance owing to sufficient light utilization and efficient charge separation. An optimal oxygen evolution rate of 368.0 μmol h-1 g-1 was achieved for the Te-doped sample, which is 2.3-fold as that of the undoped BiOBr (158.9 μmol h-1 g-1). Theoretical calculations demonstrated that Te doping can induce impurity levels above the valence band of BiOBr, which slightly narrowed the band gap and strengthened the light absorption in the range of 400-800 nm. More importantly, Te dopants could act as shallow traps for confining the excited electrons, thus prolonging the carrier lifetime. This work provides a novel strategy to prepare highly efficient photocatalysts by simultaneously realizing morphology manipulation and nonmetal doping.

TiO2 nanotube arrays-based photoelectrocatalyst: Tri-Doping engineering and carbon coating engineering boosting visible activity, and stable hydrogen evolution

The integration of non-metallic doping and carbon coating for TiO2-based photoelectrocatalysts can be recognized as a promising strategy to enhance their hydrogen production performance. To this end, this study explored the carbon coating engineering to induce stable multi-element doping with an aim to develop high-performance TiO2 nanotube array-based photoelectrocatalysts. The resulting structures consisted of carbon–nitrogen-sulfur-tri-doped TiO2 nanotube arrays with a nitrogen-sulfur-codoped carbon coating (CNS-TNTA/NSC). The fabrication process involved a one-step, low-cost strategy of the carbon-coated tridoped reaction confined in vacuum space, utilizing polymer thiourea sealed in a controlled environment. Compared the photocurrent density of CNS-TNTA/NSC with pristine TNTA, the photocurrent enhancement of approximately 18.3-fold under simulated sunlight and a remarkable increase of 32.8-fold under simulated visible light conditions. The enhanced photocatalytic activity under visible light was ascribed to two factors: First, C, N, and S tri-doping and Ti3+ created a diverse array of impurity energy levels within the band gap, which synergistically narrowed the band gap and further enhanced response to the visible light range. Second, the presence of a carbon coating shell doped with N and S can greatly promote electron transfer and efficient electron-hole pair separation. This study could provide significant insights concerning the design of sophisticated photoanodes.

Recent Progress in Photocatalytic Degradation of Water Pollution by Bismuth Tungstate.

Photocatalysis has emerged as a highly promising, green, and efficient technology for degrading pollutants in wastewater. Among the various photocatalysts, Bismuth tungstate (Bi2WO6) has gained significant attention in the research community due to its potential in environmental remediation and photocatalytic energy conversion. However, the limited light absorption ability and rapid recombination of photogenerated carriers hinder the further improvement of Bi2WO6's photocatalytic performance. This review aims to present recent advancements in the development of Bi2WO6-based photocatalysts. It delves into the photocatalytic mechanism of Bi2WO6 and summarizes the achieved photocatalytic characteristics by controlling its morphology, employing metal and non-metal doping, constructing semiconductor heterojunctions, and implementing defective engineering. Additionally, this review explores the practical applications of these modified Bi2WO6 photocatalysts in wastewater purification. Furthermore, this review addresses existing challenges and suggests prospects for the development of efficient Bi2WO6 photocatalysts. It is hoped that this comprehensive review will serve as a valuable reference and guide for researchers seeking to advance the field of Bi2WO6 photocatalysis.

Effect of Non-Metal Doping on the Optoelectronic Properties of Monolayer 1T-CrS2 under Tensile Strain: A First-Principles Study

Effect of Non-Metal Doping on the Optoelectronic Properties of Monolayer 1T-CrS2 under Tensile Strain: A First-Principles Study

Rational design single-atom modified Zr2CO2 MXene as a promising catalyst for nitrogen reduction reaction

Renewable production of ammonia via the electrocatalytic nitrogen reduction reaction (NRR) is highly desirable. However, rational design of electrocatalysts with high promising activity under ambient conditions is a challenging subject. In this work, the stability, NRR activity and selectivity of single transition metal (TM, TM = Ti, V, Fe, Ni, Nb, Mo, Ru, and W), nonmetal B and N, and TM and N3 co-modification Zr2CO2 (named TM/Zr2CO2, B(N)/Zr2CO2, and TMN3/Zr2CO2, respectively) are investigated by density functional theory (DFT) calculations. The results revealed that single atom (both transition metal and nonmetal atoms) modification can greatly enhance the NRR catalytic activity and selectivity of original Zr2CO2, and different nonmetal doping concentration can deliver different NRR activity by adjust the interaction strength between doping atom and Zr atom. Among the studied materials, W/Zr2CO2 possesses the highest NRR performance via the distal pathway with the NRR overpotential (ηNRR) of 0.14 V, B/Zr2CO2 possesses the highest NRR performance (ηNRR = 0.26 V) and selectivity via the enzymatic pathway, and for the co-doped systems, RuN3/Zr2CO2 delivers the highest NRR activity with the corresponding ηNRR of 0.54 V. The crystal orbital Hamilton population (COHP), density of states, charge transfers, and work function (Φ) results indicated that the TM and nonmetal atoms can adjust the electronic properties of the Zr2CO2 surface to break the inertness of N2 and form the key intermediate *NNH or *N-*NH, and therefore enhance their NRR activity. The ab initio molecular dynamics (AIMD) simulation results suggested that the structures of the modified Zr2CO2 are dynamically stable at reaction temperature. These results indicated that the proposed surface modifications by W and nonmetal B are the effective approaches for achieving promising NRR electrocatalysts for N2 fixation.

Tuning the two phases ratio by nonmetal ion doping in dual‐phase mixed‐conductive ceramic membranes

AbstractThe mixed protonic–electronic conductor of BaCe0.5Fe0.5O3−δ can be automatically decomposed into a dual‐phase material of the cerium‐rich oxide BaCe0.85Fe0.15O3−δ (BCFe8515) and the iron‐rich oxide BaCe0.15Fe0.85O3−δ (BCFe1585). The BaCe0.5Fe0.5O3−δ membrane possessed an extremely high hydrogen (H2) permeation flux, but poor stability. Therefore, in this work, for the first time, the nonmetal P is doped to increase the proportion of the BaCe0.85Fe0.15O3−δ (P‐doped Ce‐rich) phase to improve the stability of the dual‐phase membrane. The developed dual‐phasic ceramic membranes of BaCe0.5Fe0.5−xPxO3−δ (BCFePx) (x = 0, 0.025, 0.05, 0.1) exhibit enhanced stability compared to their parent oxides. Under the condition of 950°C, feed gas with dry 50% H2‐50% He and sweep gas with wet Ar, the H2 permeation flux of BCFeP0.05 membrane stabilized at 1.56 mL min−1 cm−2 after the long‐term stability test for 480 h. The enhanced stability resulted from the increase of the P‐doped Ce‐rich phase content and the inhibition of Fe2O3 phase precipitation from the BaCe0.15Fe0.85O3−δ (P‐doped Fe‐rich) phase in the reducing atmosphere by doping non‐metal P element.

Doping engineering of monolayer MSe (M = Ga, In) by high-throughput first-principles calculations

Monolayer gallium selenide (GaSe) and indium selenide (InSe) have demonstrated promise in applications of ultra-thin electronics and optoelectronics. Based on high-throughput first-principles calculations, we investigate the stability and electronic and magnetic properties of substitutionally doped monolayer GaSe and InSe with the aim of broadening their application prospects. Most non-metal dopants from Group A can only be p-type carriers, whereas metals can be both p- and n-type carriers. In addition, considerable magnetism is predicted in GaSe doped with transition metals from periods four to six in groups ⅣB–VIIIB10, with relatively high binding energies, indicating high potential for spintronic applications. Our findings provide theoretical support for experimentally extending the utilization of metal chalcogenides, such as GaSe and InSe, in spintronic, electronic and optoelectronic applications.