Doped System Research Articles

Effect of Doped Carbon Atoms on Electronic Structure and Optical Properties of Monolayer 1T-ZrS2

In this paper, a method based on density functional theory is used to replace varying numbers of sulfur atoms with carbon atoms in the original monolayer ZrS2 system, resulting in a new doped system. The theory is based on the First Principle. The photovoltaic properties of the new carbon-atom doping systems have been calculated and investigated. The pristine system and the carbon-atom doped systems were structurally optimized using the automatic optimization method. It was found that the stability of the structure decreases as the number of carbon atoms increases. Pristine monolayer 1T-ZrS2 is an indirect bandgap material. The results show that after doping carbon atoms in monolayer 1T-ZrS2, the p-type conductivity of the system increases and exhibits metallicity. The density of states analysis shows that the conduction band consists mainly of S-3p, Zr-4d, Zr-4p, Zr-5s and C-2p orbitals, while the valence band consists mainly of S-3p, S-3s, Zr-4d, C-2p and C-2s orbitals. It is concluded that strong hybridization between Zr-d and S-p orbitals is exhibited by both the pristine and doped systems. The analysis of the optical properties shows that the peak absorption coefficient and reflectivity peaks are blue-shifted in the doped system, and these peaks are lower than in the pristine system. The peaks of the real and imaginary parts of the dielectric function are also blue shifted. With the increase of doping concentration, the system’s energy loss decreases, indicating that proper doping can effectively reduce the system’s energy loss. The above studies provide theoretical support for applying ZrS2 in nano-optoelectronics.

Triplet Energy Gap‐Regulated Room Temperature Phosphorescence in Host–Guest Doped Systems

AbstractThe organic room temperature phosphorescence (RTP) materials via host–guest doped method receive considerable attention in the fields of optoelectronics, bioimaging, and information encryption. Despite many host–guest doped materials with excellent RTP properties have been developed, their luminous mechanism is still limited. Here, a series of host–guest doped materials, using benzophenone as the host and quinone compounds as the guests, were constructed to investigate the effect of the triplet energy gap (ΔET) between the host and guest on triplet states population. The guest's triplet state is proposed to be a “triplet energy reservoir”, gathering the triplet excitons to emit RTP when ΔET is large and returning triplet excitons to the host when ΔET is small. By combining the results of steady‐state and delayed emission spectra, time‐resolved transient absorption spectra, and theoretical calculations, a bidirectional energy transfer process is proved, which are triplet‐triplet energy transfer and reverse triplet‐triplet energy transfer processes. The thermal equilibrium of these two energy transfer processes can be regulated by the ΔET and temperature. The potential applications of these RTP properties are also realized in data encryption and anti‐counterfeiting. This work provides valuable insight into the design of host–guest doped materials based on energy transfer mechanisms.

Triplet Energy Gap-Regulated Room Temperature Phosphorescence in Host-Guest Doped Systems.

The organic room temperature phosphorescence (RTP) materials via host-guest doped method receive considerable attention in the fields of optoelectronics, bioimaging, and information encryption. Despite many host-guest doped materials with excellent RTP properties have been developed, their luminous mechanism is still limited. Here, a series of host-guest doped materials, using benzophenone as the host and quinone compounds as the guests, were constructed to investigate the effect of the triplet energy gap (ΔET) between the host and guest on triplet states population. The guest's triplet state is proposed to be a "triplet energy reservoir", gathering the triplet excitons to emit RTP when ΔET is large and returning triplet excitons to the host when ΔET is small. By combining the results of steady-state and delayed emission spectra, time-resolved transient absorption spectra, and theoretical calculations, a bidirectional energy transfer process is proved, which are triplet-triplet energy transfer and reverse triplet-triplet energy transfer processes. The thermal equilibrium of these two energy transfer processes can be regulated by the ΔET and temperature. The potential applications of these RTP properties are also realized in data encryption and anti-counterfeiting. This work provides valuable insight into the design of host-guest doped materials based on energy transfer mechanisms.

N-P type charge compensatory synergistic effect for Schottky and efficient photoelectrocatalysis applications: Doping mechanism in (Nb/Re)@WS2/graphene heterojunctions.

Band gap engineering based on doped two-dimensional (2D) transition metal dichalcogenides (TMDs) has shown great potential in the design and development of new nano photoelectronic devices and their application in photoelectrocatalysis. However, there are two key issues that are difficult to take into account, namely the impurity levels induced by dopant atoms appear in the forbidden band of the doping system, which can become the recombination center of photogenerated carriers, thereby reducing the photocatalytic efficiency. Compared with the carrier mobility of the corresponding doped systems, that of intrinsic 2D TMDs is too low. Understanding the doping mechanism of heteroatoms in these systems and designing corresponding crystal structures rationally is important for solving these problems. In this study, the crystal structures of co-doped monolayer WS2 with Nb and Re atoms were designed using density functional theory, and doping systems with graphene (high carrier mobility) were assembled into a heterostructure using the concept of heterorecombination. The N-P type co-doping of Nb and Re atoms retained the continuous band characteristics of the original monolayer WS2 while also providing the high carrier mobility of graphene, yielding an excellent multipurpose material for manufacturing high-speed Schottky devices and efficient water-splitting H evolution catalysts.

Study on the hydration characteristics and mechanical properties of recycled powder-slag powder-cement system

This study systematically investigated the influence of different blending ratios of recycled powder and slag powder on hydration heat evolution and mechanical properties. Various modern microscopic testing techniques were employed to quantitatively characterize hydration products and microstructures, revealing their hydration mechanisms. The results indicate that both recycled powder and slag powder can accelerate the early hydration rate. When recycled powder and slag powder are co-blended, their early hydration rate and cumulative heat release surpass those of specimens with single additions of recycled powder. Moreover, the mechanical properties in the later stage are superior to those of specimens with single additions of recycled powder. At 60d, the PRS70-1-2 in the multi doped recycled powder and slag powder system even exceeds that of the uni doped SL system, but is much higher than that of the uni doped RP system，the compressive strength of the multi doped recycled powder and slag powder system increased by 25.5%, 37.1% and 36.9%, respectively, compared with that of the uni doped RP system. Specimens with single additions of recycled powder and slag powder have a relatively high proportion of harmful and very harmful pores. At 28d, the porosity of the multi doped recycled powder and slag powder system decreased by 19.2%, 24.2% and 14.8%, respectively, compared with that of the uni doped RP system. However, when recycled powder and slag powder are co-blended, the proportion of harmful and very harmful pores decreases, while the proportion of less harmful and harmless pores increases. This leads to an overall reduction in porosity and an improvement in mechanical properties.

The effect of MoS2 modified with Transition Metal (Fe, Co, Ni, Cu) on H2O adsorption: A first principle study

MoS2 has great potential as a humidity sensor, and doping is considered the most promising method to enhance the adsorption of H2O molecule by MoS2. Unfortunately, vacancy doping sacrifices the stability of the material while enhancing adsorption efficiency. Here, we use Fe, Co, Ni, Cu to modify the surface of MoS2 and study the adsorption characteristics of H2O molecule on MoS2 before and after modification. The first principles calculations further indicate that partial transition metal (TM) doping can induce spin polarization in MoS2. Spin polarization further enhances orbital hybridization between atoms, thereby improving adsorption performance. On the basis of qualitative analysis of thermodynamic stability and electrical properties, quantitative analysis was conducted on adsorption energy and charge transfer. The results indicate that the adsorption energy, in descending order, is Fe-MoS2 > Co-MoS2 > Ni-MoS2 > Cu-MoS2 > MoS2. Compared with MoS2, Fe-MoS2 has the best adsorption effect among the four doping systems, with an adsorption energy increase of 22.1 times. Importantly, simulations of desorption time have demonstrated that Fe-MoS2 and Co-MoS2 exhibit a significant reduction in desorption time with increasing temperature and can be rapidly recycled.

Doping dependent magnetic and thermoelectric response of perovskite BaGeO3 for spintronics and energy applications

Using ab-initio simulations, we have investigated the magnetic and thermoelectric response of the pristine and Mn-, Ni-, and In-doped BaGeO3 at Ge-site. The dopants Mn, Ni, and In can be doped at Ge-site due to lower formation energies. The dopants significantly alter the electronics properties of BaGeO3. Interestingly, the In-BaGeO3 exhibits half-metallic nature. Furthermore, our doped system exhibit the magnetic behaviour with 100 % polarization near Fermi level. Additionally, the spin orientation favors the ferromagnetic (FM) states for Mn-BaGeO3. Furthermore, the realization of magnetic anisotropy energy (MAE) may pave the way to use BaGeO3 for applications in magnetic devices. Moreover the zT (0.95) is enhanced for In-BaGeO3. Thus, our studied configuration could potential candidate for thermoelectric insulation as well as thermoelectric cooling applications. We are expecting that our findings could open the ways to utilize the BaGeO3 in the domain of spintronics and magnetic semiconductor devices applications.

Recent perspective on polymeric Semimetal (Si, Ge and As) and nonmetal (N and P) doped C70-Fullerene system: Comparative electronic, dynamic behavior and chemotherapy docking with ADMET analysis

Fullerene system, based on carbon atoms, was studied and its structural modification was built with consideration of several elements such as Si, N, P, Ge, and As, where doped modified systems were constructed. Synthetic routes survey was considered to acquire the structures' availability in further applications related to structure properties investigation. The computational investigation of these designed systems was described using the most popular approach of density functional theory (DFT). Electronic behavior for all systems was studied especially through density of states (DOS) spectra, molecular electrostatic potential (MEP), and frontier molecular orbitals (FMOs) for best comparison towards stability with less energetic properties, where C-fullerene was predicted as a more stable candidate as its ∆E with value of 1.714 eV. Molecular dynamic simulation (MD) was considered to predict the stability of the atoms in the system during the physical movement at 100 ps. A polymeric model of triple Fullerene rings was linked for each Semimetal atom (Si, Ge, and As) to predict the radial distribution function (RDF) and dynamic behavior for stability conditions. The calculated energy parameters such as potential, kinetic, and non-bond energies mainly described the system movement stability during the simulation time. Molecular docking analysis of the modified doped systems was performed for chemotherapy prediction of the studied systems against breast cancer target protein (5NWH) to evaluate the inhibition strength through active sites binding affinity. The estimated binding affinity of Si-fullerene was found the most favorable result (-12.73 kcal/mol). ADMET properties were estimated for further drug-like prediction through comparative pharmacokinetic factors.

High-throughput screening of the potential alloying elements for high-strength Mg alloys based on solid-solution strengthening

Abstract 49 types of alloy atomic dopants and their effects on the doping stability and micro-mechanical behaviour of magnesium matrix were investigated using density functional theory and high throughput first-principles calculations. Geometry optimization was performed for each doping system, and the ability of atom doping into the magnesium matrix was assessed based on the doping energy and atomic radius. Results show that the transition metal elements have negative or near negative doping energy, especially for the elements with a radius that similar to Mg. The micro-mechanical properties of the doping system were evaluated by computing the fracture energy and theoretical tensile stress. Through a screening on the doping stability and strengthening effect of 49 types of alloy atoms, a set of elements (Re, Os, Ir, Tc and W, etc.) are screened out that could strengthen the magnesium matrix with a good doping stability. The high throughput screen results serve as a theoretical guide for the selection of appropriate alloy elements for designing the high-strength magnesium alloys in the regime of solid solution strengthening effects.

Regulating the electronic structure of nickel phosphides via interface engineering and molybdenum doping boosts benzyl alcohol oxidation coupled with hydrogen production

Coupling the electrocatalytic benzyl alcohol oxidation reaction (BAOR) with hydrogen evolution reaction (HER) presents a favorable energy conversion method. However, the development of highly efficient bifunctional electrocatalysts poses significant challenges. In this study, a Mo doped biphasic Ni2P-Ni12P5 heterostructure (Mo-Ni2P/Ni12P5@NF) has been developed to serve as the efficient bifunctional electrocatalyst. The Mo-Ni2P/Ni12P5@NF resulted in exceptional activities for both the BAOR and HER. The electrolyzer cell using Mo-Ni2P/Ni12P5@NF as anode and cathode operates at an impressively low cell voltage of merely 1.38 V to achieve the current density of 10 mA cm−2 in a benzyl alcohol-containing aqueous solution. Experimental results and density functional theory (DFT) calculations indicate that the introduction of Mo can significantly modulate the electronic structure of Ni-based phosphide catalysts and adjust for the d-band center of the active Ni sites. This modulation significantly optimizes the adsorption capabilities for both benzyl alkoxide (Ph-CH2O-) and the H* intermediates on Mo-Ni2P/Ni12P5@NF, thereby increasing electrocatalytic activity toward BAOR and HER respectively. Our work offers a valuable insight into designing bifunctional electrocatalysts and highlights the potential of Mo doping systems to produce hydrogen and value-added products efficiently.

Adsorption and gas sensing properties of Cun, Agn and Rhn (n=1–3) clusters doped with WTe2 for transformer winding deformation fault gases

In order to solve the problem that the initial WTe2 has poor adsorption effect on transformer winding deformation fault gas, this paper uses density functional theory (DFT) to study the adsorption behavior of three target gases (CO, C2H2 and CO2) on the surface of WTe2 substrate doped with three metal clusters: Cun, Agn, and Rhn (n=1–3). By analyzing the adsorption distance, adsorption energy, DCD and DOS of the three systems, the effect of metal cluster doping on the adsorption of fault gas by WTe2 was revealed. The results show that metal cluster doping can effectively improve the conductivity of WTe2 substrate and make its band structure more compact. CO and C2H2 have good adsorption characteristics in the three doping systems, while CO2 can be effectively adsorbed by Rh cluster-doped WTe2. In addition, this article also uses work function and band gap to analyze the effect of gas adsorption on substrate conductivity, and discusses the practical application prospects of the three metal cluster doping systems from the perspectives of recovery time and sensitivity, and achieved good results. This paper provides theoretical guidance for exploring the application prospects of WTe2 substrate in transformer winding deformation fault diagnosis and gas detection.

Stimulating Chiral Selective Expression of Room Temperature Phosphorescence for Chirality Recognition.

Chiral recognition is crucial for applications in chiral purity assessment and biomedical fields. However, achieving chiral recognition through visible roomtemperature phosphorescence remains challenging. Here, two chiral molecules, designated as host and guest are synthesized, which possess similar structural configurations. A viable strategy involving a chiral configuration-dependent energy transfer process to enable selective phosphorescence expression is proposed, thereby enabling chiral recognition in a host-guest doping system. The chiral and structural similarity between host and guest facilitates efficient Dexter energy transfer due to the reduced spatial distance between the molecules. This mechanism significantly enhances the intensity of red phosphorescence from the guest molecule, characterized by an emission peak at 612nm and a prolonged lifetime of 32.7ms. This work elucidates the mechanism of chiral-dependent energy transfer, demonstrating its potential for selectively expressing phosphorescence in chiral recognition.

Advancing understanding of composition–structure–luminescent properties in laser glass through machine learnings

AbstractRare‐earth (RE)‐doped laser glasses meet urgent needs in national security and scientific fields, and their optimization has garnered extensive attention. However, the design of these laser glasses often relies excessively on trial‐and‐error experimentation, leading to significant costs and a lack of scientific guidance. Herein, we propose an integrated method that combines structural descriptors determined from molecular dynamics simulations, a self‐constructed luminescent database, and a machine learning algorithm to establish the composition–structure–luminescent property (CSLP) relationship. Using an Nd3+‐doped commercial silicate laser glass system as an example, the effectiveness of this approach has been demonstrated. The developed CSLP model enables highly accurate predictions of spectral properties, achieving a determination coefficient (R2) greater than 0.94, based on eight structural descriptors. The importance of different structural descriptors on spectral characteristics is ranked and thoroughly discussed, revealing an intrinsic relationship between the first and second coordination shells around RE ions and luminescent behaviors. Furthermore, the generic structural descriptors identified in the CSLP model can be extrapolated to other systems involving different network formers (e.g., silicate and phosphate) and modifier cations (e.g., Li, Na, K, Ba, and Ca). This capability facilitates the design of laser glasses tailored to specific targets, such as large emission cross‐sections, extended lifetimes, or reduced quenching effects.

Using Er/Cd-Codoped Bi4O5Br2 Microspheres to Enhance Antibiotic Degradation under Visible Illumination: A Combined Experimental and DFT Investigation.

High levels of antibiotic accumulation and the difficulty of degradation can have serious consequences for the environment and, therefore, require urgent attention. To solve this problem, a synergistic Er and Cd ion-codoped Bi4O5Br2 photocatalyst was proposed. The degradation rate of sulfamethoxazole (SMX) by Er/Cd-Bi4O5Br2 was eight times higher than that of pure Bi4O5Br2, exceeding that of single Er-doped or Cd-doped Bi4O5Br2, which was attributed to the ability of Er/Cd-Bi4O5Br2 to generate a variety of free radicals. Experimental results and theoretical calculations suggested a possible mechanism for the improved photocatalytic degradation rate. The reduction of the band gap can facilitate the production of electron-hole pairs, which play a significant role in the production of reactive radicals. Furthermore, an optimal stabilized structure of the ErCd-Bi4O5Br2 dopant system was identified based on the formation energy formulas of different ligand configurations. These findings offer promising potential for the degradation of broad-spectrum antibiotics and provide valuable insights for the design and modification of photocatalytic materials.

Non-metallic doped GeC monolayer: tuning electronic and photo-electrocatalysis for water splitting.

We conducted a first-principles study on the electronic, magnetic, and optical characteristics of non-metallic atoms (B, C, F, H, N, O, P, S, and Si) doped in single-layer carbon germanium (GeC). The findings indicate that the introduction of various non-metallic atoms into the monolayer GeC leads to modifications in its band structure properties. Different non-metallic atoms doped in single-layer GeC will produce both magnetic and non-magnetic properties. B-, H-, N-, and P-doped GeC systems exhibit magnetic properties, while C-, F-, O-, S-, and Si-doped single-layer GeC systems exhibit non-magnetic properties. Different non-metallic-doped single-layer GeC systems will produce semiconductor, semimetallic, and metallic properties. The C-, N-, O-, P-, S-, and Si-doped GeC systems still exhibit semiconductor properties. The H-doped GeC system exhibits semimetallic properties, while the B- and F-doped GeC systems exhibit metallic properties. Other than that, the doping of B, H, N, and P atoms can modulate the magnetism of single-layer GeC. Subsequently, we studied the influence of the doping behavior on the work function, where the work function of the single-layer GeC system doped with P atoms is very small, indicating that its corresponding doping system (P-doped GeC system) can produce a good field emission effect. In the optical spectrum, the doped systems have a certain influence in the far ultraviolet region. Furthermore, our results showed that S- and Si-doped single-layer GeC systems are conducive to photocatalysis compared to the single-layer GeC system.

Electronic and optical properties of Cr-Mn co-doped in monolayer MoS2: A first-principles study

The effects of Cr-Mn co-doping of neighboring and spacer sites on the electronic and optical properties of monolayer molybdenum disulfide (ML-MoS2) are investigated using a first-principles plane-wave pseudopotential method based on density-functional theory (DFT). The results show that the band structure (BS) and the bandgap of pristine ML-MoS2 are in good agreement with the available experimental and theoretical data. Electronic analysis implies that the bandgap of Cr-Mn co-doped ML-MoS2 is smaller than that of the pristine ML-MoS2 and the bandgap of Cr-Mn co-doped ML-MoS2 at spacer sites is the smallest. Moreover, the ML-MoS2 changes from a direct bandgap to an indirect bandgap semiconductor, which facilitates electron-hole pair transfer. In addition, pristine ML-MoS₂ has no magnetism, while Cr-Mn co-doped ML-MoS2 at neighboring and spacer sites present ferromagnetism. Studies of optical properties have shown that doped ML-MoS2 systems, especially Cr-Mn co-doped at spacer sites, exhibit higher sensitivity to visible and ultraviolet (UV) light along the x-axis as well as to UV light along the z-axis. This suggests the possibility of applications in photodetectors, solar cells, and photocatalysis. It is noteworthy that Cr-Mn co-doping at the spacer sites significantly improves the photovoltaic performance and light utilization efficiency of ML-MoS2 by increasing the dielectric tensor, absorption coefficient, and photoconductivity while decreasing the extinction coefficient compared with pristine ML-MoS2.

Mechanical and electrical properties of two-dimensional BN doped with carbon group elements: first-principles calculations

Abstract Research of low-dimensional nanomaterials provides a direction for solving the problems of energy and environmental pollution. In this work, the regulation mechanism of doping carbon group elements X (X = C, Si, Ge, Pb, Sn) on mechanical and electrical properties of 2D monolayer BN are investigated by first-principles calculations. Two doping sites were selected, replace B atoms (B15N16X) or N atoms (B16N15X). Lower relative enthalpies and the elastic constants, which conforming to the mechanical stability standard, fully prove the stability of the doping system. Compared with B15N16X, B16N15X has larger structural distortion, smaller elastic constants and modulus, and is more inclined to ductility. With the increase of atomic radius, the deformation degree increases and the elastic parameters decrease. C-doped by replacing B atoms improves the elastic mechanical properties of monolayer BN. Sn-doped and Pb-doped modulate the monolayer BN into ductility. More importantly, all doped configurations exhibit magnetism. The indirect band gap of the undoped system can also be modulated into a direct band gap, B15N16C, B16N15Si and B16N15Ge all have direct band gaps in the spin-down direction. Asymmetric impurity energy levels DOS further verify the magnetism of the reference system.

Temperature‐Dependent Reversible Afterglow Between Green, Orange, and Red in Dual‐Delay Organic Doped Material

AbstractAchieving a wide‐range color‐tunable and dynamically long‐afterglow emission in a single‐doped system remains a challenge. In this study, a unique host‐guest doped material, TPA‐PTPQ/TPA, exhibits dual‐delay emission at 516 and 605 nm, both with long lifetimes of up to 108 and 145 ms, which derives from thermally activated delayed fluorescence (TADF) and room temperature phosphorescence (RTP) mechanisms, respectively. Notably, this host‐guest material demonstrates a temperature‐dependent dynamically reversible afterglow characteristic, transitioning green, orange, and red with a substantial spectra shift of ≈90 nm under different temperature conditions. This phenomenon is due to the diverse temperature effect on TADF and RTP emissions. These remarkable luminescence properties are successfully applied in security checks and anti‐counterfeiting encryption. This study provides valuable insights into the design of dynamically reversible dual‐delay‐emissive long‐afterglow luminescent materials based on a host‐guest doping system.

Study on highly selective NO2 gas sensors based on (Fe, Mo)-doped monolayer WSe2

The two-dimensional (2D) material WSe2 is frequently employed in gas sensors due to its excellent electrical properties. However, the weak interaction between the pristine WSe2 and gas molecules limits its application. Therefore, in this paper, the adsorption behavior of transition metal X (X = Fe, Mo) atom-doped monolayers WSe2 on H and O atoms and molecules of NO2, HCN, and CO gases is investigated to gain insights into the physical mechanisms of adsorbent-substrate interactions. Doping significantly improves the adsorption properties between the substrate and the gas molecules, with the best adsorption showing for NO2 gas molecules and O atoms. The relationship between transition metals and the improvement of adsorption performance is explored by the center position of transition metal d orbitals in different systems, and it is found that the higher the center position of the transition metal d band, the stronger the adsorption between adsorbent and substrate. Compared to pristine WSe2, Mo atom doping in the transition metal doped system has higher adsorption sensitivity to gas molecules and exhibits highly selective adsorption and chemisorption behaviors through high adsorption energies and electron transfer to NO2 molecules. It is demonstrated that X (X = Fe, Mo) doped WSe2 can be used as a gas-sensitive material for efficient gas detection.

Influence of nitrogen exchange in the core-shell structure of naphthalenediimide molecules on the advancement of quantum electronic properties

This study explores how nitrogen substitution and gold electrodes collectively influence the electronic characteristics of naphthalenediimide (NDI) molecules (M = 1, 2, and 3) through theoretical analysis. Utilizing ELF, LOL, QTAIM, and NCI analyses, we reveal significant alterations in NDI's electronic structure and interactions upon bonding with gold electrodes (Au-M-Au). Both ELF and LOL analyses demonstrate increased electron localization and delocalization on the NDI surface due to gold electrodes, with a stronger effect on nitrogen-doped molecules (M = 2, 3). QTAIM analysis confirms favorable non-covalent interactions, including evident hydrogen bonding, between NDI molecules and gold electrodes, notably intensified in doped molecules, especially the Au…O interaction. NCI analysis provides insight into the diverse interactions within the molecular system. Overall, this research highlights the crucial role of gold electrodes and nitrogen substitution in fine-tuning NDI molecules' electronic properties. The observed modulation of electron behavior and formation of beneficial interactions with gold electrodes hint at promising applications for doped NDI-gold systems requiring efficient charge transport mechanisms.