First-principles Study Research Articles

First-principles study on the effects of fast neutron irradiation and fast neutron irradiation under the external electric field on carbon-based material AB bilayer graphene

The irradiation damage mechanism of fast neutron irradiation and the fast neutron irradiation under the practical application of an additional electric field on carbon-based material AB bilayer graphene is not yet clear. This paper systematically investigates the impact of fast neutron irradiation and fast neutron irradiation under the practical application of the additional electric field (−0.2 V/Å) on carbon-based material AB bilayer graphene through density functional theory and molecular dynamics simulations. The research results indicate that the changes in the configuration of AB bilayer graphene and the appearance of surface ripples induced by fast neutron irradiation are the two main reasons for the alterations in the system's microstructure, band structure, Young's modulus, and optical properties, which may lead to performance degradation and damage of carbon-based devices. The further variation in the average interlayer spacing of the system under external electric field irradiation leads to the diversity of the system configuration, which ultimately leads to the diversity of the band structure of the system. The uncertainty in the type and width of the bandgap in AB bilayer graphene under fast neutron irradiation with an external electric field may be one of the reasons for the performance degradation and permanent damage of carbon based devices in practical applications. In the fast neutron irradiation environment, the precise control of the bandgap of AB bilayer graphene by an applied electric field will fail.

First-principles study on the effect of point defects on the magnetic new mechanism and optical properties of the GaN:Be/Mg/Ca system

The new magnetic mechanism and optical properties of Ga vacancies and Hi interstitial in the GaN: Be/Mg/Ca system have not been fully understood, and the use of first principles can solve this problem. The effect of point defects on the magnetic mechanism and optical properties of the GaN: Be/Mg/Ca system was investigated using the first nature principle of the hybridized generalized HSE06 method. Results show that all doped systems have N2− ions in addition to N3− ions, and N2− ions have the dual property of itinerant electrons in the off-domain (donor) and of local electrons (acceptor). The magnetism of magnetic doped systems is generated by the hybrid coupling of Ga4s and N2− 2p states. In comparison with the Ga34MN36 (M = Be/Ca) system, the magnetic moments of Ga34MHiN36 (M = Be/Ca) system are reduced after doping with Hi interstitial. The magnetic properties of the Ga34MgN36 system can be regulated by the presence or absence of Hi interstitial, which is advantageous as a magnetic switch. The absorption spectral distribution of the Ga34MgHiN36 system extends to the mid-infrared optical region. This material has some reference value as infrared thermophotovoltaic cells, infrared photodetectors, or infrared semiconductor lasers.

Topology of boron substitutional defects in single-walled carbon nanotubes: A first-principles study

This is a theoretical study of boron-doped single-walled carbon nanotubes. The same topology of primitive nanodomains, located at different positions on single-walled carbon nanotubes, leads to different electronic band structures. We propose a ϕ term. Density functional theory was corrected for van der Waals interactions and used to carry out the periodic boundary condition geometry optimization, where boron formed the topologies of primitive nanodomains. The calculated bulk structure and local structure spectroscopic parameters can be used for comparison with experimental results to confirm the theoretical models.

Stability, electronic and optical properties of buckled XO (X = Ge, Cu) graphenylene monolayers: A first-principles study

The demand for sustainable semiconducting devices that can be used in various applications necessitates the development of revolutionary materials with multifunctional properties. Using van der Waals interactions corrected first-principles density functional theory (DFT) calculations, we propose porous g-XO (X = Ge, Cu) inorganic graphenylene monolayers. These monolayers extend the family of synthesized porous organic graphenylene materials. Stability checks reveal that the g-XO monolayers are energetically, mechanically, dynamically, and thermally stable. Additionally, g-GeO monolayer is auxetic 2D material. The auxetic property of g-GeO monolayer could be advantageous for important applications in mechanics and tissue engineering, electromechanical devices, and flexible electronics. Based on the HSE06 electronic band structure results, these g-CuO and g-GeO monolayers exhibit wide and ultra-wide indirect bandgap semiconducting properties, respectively. The satisfactory absorption coefficient of 104–105 cm−1 spanning the visible to UV region implies their potential for optoelectronics and UV shields applications. Our theoretical results provide a hints for the potential of these porous g-XO monolayers in energy harvesting/conversion, nanofiltration membranes, optoelectronic, thermoelectric, and flexible electronics.

Initial Decomposition Mechanism of NH3OH+N5- Crystal under Thermal and Shock Loading: A First-Principles Study.

NH3OH+N5- is a novel energetic material (EM) which has attracted much interest for its promising performances, including high energy density, high density, low sensitivity, and low toxicity. In this study, the initial decomposition mechanism of NH3OH+N5- crystal was investigated under thermal and shock loading by molecular dynamics simulation. First, programmed heating and constant temperature simulations were carried out by molecular dynamics simulation on the basis of density functional theory (DFT-MD). Results indicated that the initial decomposition reactions of NH3OH+N5- could be described by three reactions: proton transfer, ring-opening reaction, and cation decomposition and recombination, and three pathways of ring-opening reaction were found, including the ring-opening of N5-, HN5, and H2N6. The first two reactions are the main pathways that produce N2 molecules. Furthermore, we carried out DFT-MD simulations to study the shock decomposition behaviors of NH3OH+N5-, and three initial steps were proposed: N5-, HN5, and N6 ring-opening. The fewer N5- and HN5 ring-opening reactions were found during the shock simulation, accompanied by a significant change in the N5- bond angle. What's more, the transition states of decomposition reactions were investigated through quantum chemical calculations. The results revealed that the proton transfer reaction exhibits lower activation barriers compared to ring-opening reactions, and proton transfer would accelerate ring-opening reactions. In addition, the ring-opening reaction is the main energy-releasing reaction in the early stages of the decomposition. This work could promote the comprehension of the decomposition mechanism and energy release regularity of N5- ions.

Exploring the impacts of Li and He impurities in a tungsten matrix: A First-Principles study

The liquid Li coating on the plasma-facingmaterials (PFM) has been suggested and implemented as a viable and efficient solution to overcome the damage of plasma on PFM in Tokamak devices. However, the internal mechanisms and impacts of tungsten-based PFM are not yet fully understood. Here, we demonstrate the effects of the impurities with multiple Li atoms, the co-doped Li and He atoms, and the self-trapping induced by the He8/He12 and LiHe8/LiHe12 clusters on the mechanical properties and melting point of W, with the aid of the optimized structures, the formation energies, the charge density distribution, and the density of states obtained by the first-principles calculations. The bulk, shear, and Young moduli, together with the anisotropy factor and Poisson ratio, are calculated for each structure by using the calculated elastic coefficients to understand the effects of impurities on the mechanical properties of W. The results show that the substitutional site in the W matrix is more likely to be occupied by a single Li impurity atom and the impurity He atoms prefer the octahedral interstitial, at the same time, the additional Li impurity atoms are more likely to be located at tetrahedral interstitial sites. The charge density distributions and density of states exhibit that the bond energies involving the highly doped Li or He atoms decrease, which leads to a substantial decrease of elastic coefficients and then obviously reduces the melting points, and the shear and Young moduli, although the impurity of single Li and the self-trapping of the single He8/He12/LiHe8/LiHe12 clusters can maintain these physical quantities as PFM. It implies that the impurity concentration of Li or Li-He in the W matrix should be strictly controlled in the PFM application. Therefore, the present investigations can provide a helpful guide for developing PFM with tungsten.

New quaternary half-metallic materials CoZrFeZ (Z = As, Sb): A first-principle study

New quaternary half-metallic materials CoZrFeZ (Z = As, Sb): A first-principle study

Muonium behavior in derivatives of hemoglobin: a first-principles study

Muonium behavior in derivatives of hemoglobin: a first-principles study

First-principles study of high-pressure structural phase transition and superconductivity of YBeH8.

The theory-led prediction of LaBeH8, which has a high superconducting critical temperature (Tc) above liquid nitrogen under a pressure level below 1 Mbar, has been experimentally confirmed. YBeH8, which has a structural configuration similar to that of LaBeH8, has also been predicted to be a high-temperature superconductor at high pressure. In this study, we focus on the structural phase transition and superconductivity of YBeH8 under pressure by using first-principles calculations. Except for the known face-centered cubic phase of Fm3̄m, we found a monoclinic phase with P1̄ symmetry. Moreover, the P1̄ phase transforms to the Fm3̄m phase at ∼200GPa with zero-point energy corrections. Interestingly, the P1̄ phase undergoes a complex electronic phase transition from semiconductor to metal and then to superconducting states with a low Tc of 40K at 200GPa. The Fm3̄m phase exhibits a high Tc of 201K at 200GPa, and its Tc does not change significantly with pressure. When we combine the method using two coupling constants, λopt and λac, with first-principles calculations, λopt is mainly supplied by the Be-H alloy backbone, which accounts for about 85% of total λ and makes the greatest contribution to the high Tc. These insights not only contribute to a deeper understanding of the superconducting behavior of this ternary hydride but may also guide the experimental synthesis of hydrogen-rich compounds.

The first-principles study of pure and doped g-CN nanosheet as a drug delivery system

Nanomaterials are increasingly being studied for their potential to serve as drug delivery systems that can transport anticancer drugs directly to tumor cells, thereby minimizing side effects and enhancing treatment effectiveness. This innovative application of nanotechnology holds significant promise in the field of biomedicine. Within the current piece of research, pure graphitic carbon nitride nanosheet (PC3NNS) and Si-doped C3NNS (C3NNS) were selected as a drug delivery system (DDS) for examining the distribution and bioavailability of 6-Mercaptopurine (6-MP) on cancerous cells through the DFT. After doping the Si atom, the attributes of PC3NNS changed, thereby increasing the adhesion process of 6-MP. The adhesion energy of the Si@C3NNS was in the range of 5.5 eV, which demonstrated that it was highly stable. The current work demonstrated the poor adhesion of 6-MP on the PC3NNS with the adhesion energy of approximately −1.72 eV and −2.83 eV in water and gaseous phases respectively. The adhesion energy increased by around 96.21 % after the Si atom was doped on the PC3NNS. The non-covalent interaction (NCI) analysis and the reduced density gradient (RDG) map analysis were performed to examination the main interactions between nanosheet and drug. It was demonstrated that NCIs played a key role in the adhesion of 6-MP in the complex of 6-MP@Si-C3N. Moreover, the NCI analysis demonstrated the significant impact of van der Waals interactions upon the interactions between 6-MP and the nanosheets. The current work can provide insights into the application of C3NNSs as promising drug carriers for many drugs in targeted DDSs.

First-Principles Studies on Transition Metal Doped Mo2B2 as Anode Material for Li-Ion Batteries.

New two-dimensional (2D) transition-metal borides have attracted considerable interest in research on electrode materials for Li-ion batteries (LIBs) owing to their promising properties. In this study, 2D molybdenum boride (Mo2 B2 ) with and without transition metal (TM, TM=Mn, Fe, Co, Ni, Ru, and Pt) atom doping was investigated. Our results indicated that all TM-doped Mo2 B2 samples exhibited excellent electronic conductivity, similar to the intrinsic 2D Mo2 B2 metal behavior, which is highly beneficial for application in LIBs. Moreover, we found that the diffusion energy barriers of Li along paths 1 and 2 for all TM-doped Mo2 B2 samples are smaller than 0.30 and 0.24 eV of the pristine Mo2 B2 . In particular, for 2D Co-doped Mo2 B2 , the diffusion energy barriers of Li along paths 1 and 2 are reduced to 0.14 and 0.11 eV, respectively, making them the lowest Li diffusion barriers in both paths 1 and 2. This indicates that TM doping can improve the electrochemical performance of 2D Mo2 B2 and that Co-doped Mo2 B2 is a promising electrode material for LIBs. Our work not only identifies electrode materials with promising electrochemical performance but also provides guidance for the design of high-performance electrode materials for LIBs.

First-principles study on the properties of Cu-doped in 2H-WSe2

First-principles study on the properties of Cu-doped in 2H-WSe2

Bending deformation modulation of the optoelectronic properties of molybdenum ditelluride doped with nonmetallic atoms X (X = B, C, N, O): a first-principles study.

A first-principles approach based on density functional theory was used to explore the effect of bending deformation on the electrical structure of molybdenum ditelluride doped with nonmetallic atoms X (X = B, C, N, and O). The study included alternate doping of nonmetallic atoms, as well as a comparison of the effects of intrinsic bending deformation and nonmetallic doping deformation. The results demonstrate that boron atom doping raises the Fermi energy level. Examining the energy band structure indicates that the intrinsic molybdenum ditelluride is a direct band gap semiconductor, which is transformed from a direct band gap to an indirect band gap after doping. We selected boron-doped systems for bending deformation and compared them with the intrinsic systems. With increasing deformation, all systems start to shift from semiconductor to metal. When the deformation reaches 8°, the energy levels fill and the electron energy increases. The intrinsically bent systems transition from direct band gap to indirect band gap and eventually to metal. The indirect band gap semiconductor-to-metal transition process occurs after the bending deformation of the boron-doped atoms. The analytical results show that the absorption and reflection peaks of the molybdenum ditelluride system are blue-shifted after the bending deformation of the boron-doped atoms. Under fundamental principles, this research depends on the density functional theory framework (DFT) using the CASTEP module in the Materials-Studio software. The plane-wave pseudopotential approach with modified gradient approximation and the Perdew-Burke-Ernzerhof (PBE) generalized function is used for structure optimization and total energy calculations of the X-doped (X = B, C, N, O) MoTe2 system at different shape variables. Geometry optimization of the 27-atom superlattice MoTe2 was carried out, followed by alternative doping of tellurium atoms in the molybdenum ditelluride with B, C, N, and O. In this paper, the intrinsic bending deformation and B-doping of molybdenum ditelluride were selected for deformation analysis. Intrinsic bending deformations and boron-doped molybdenum ditelluride with bending angles ranging from 2° to 8° were employed for deformation investigation. In Fig.1, pink is used to represent doped B atoms, orange is used to describe Te atoms, and green is used to represent Mo atoms. For the degree of deformation of molybdenum ditelluride, in this paper, it is expressed by the bending angle, i.e., the angle of the plane of molybdenum ditelluride after bending and deformation of a single layer of molybdenum ditelluride concerning the angle of the plane folded for the deformed plane. How to do it: For ease of presentation, the atomic chains are set to different colors. The purple part on both sides of the figure is bent and deformed, 3-5 atoms are fixed appropriately, and the middle part is deformed. On this basis, the bending deformation of intrinsically doped and boron-doped MoTe2 is comparatively analyzed. The effect of boron-doped atoms on the structure of MoTe2 is systematically investigated to study its structural stability and electronic structure. Fig.1 a1 and a2 The main and side views of intrinsic MoTe2; b1 and (b2) the main and side views of MoTe2 doped with boron atoms bent by 8°.

Lithium on CH Divacancy Self-Healed Graphane: A First-Principles Study

Lithium on CH Divacancy Self-Healed Graphane: A First-Principles Study

The first-principles study on electrochemical performance, mechanical properties, and lithium-ion migration of LiFePO4 modified by doping with Co and Nb

The first-principles study on electrochemical performance, mechanical properties, and lithium-ion migration of LiFePO4 modified by doping with Co and Nb

Effects of transition metals (Nb, Mo and Cd) and main group metals (In, Ge and Sb) on mechanical properties of Al2Cu: A first-principles study

It is well known that two significant ways to influence the properties of Al-Cu alloys are strengthening phases and doping. In order to investigate the effect of doped atomic types on the performance of reinforced phase θ (Al2Cu), first-principles calculations based on density-functional theory are used to investigate the elastic constants and electronic structures of the Al-Cu-X (X= Nb, Mo, Cd, Ge, In, and Sb) doped systems. The results show that, different types of doped atoms have different effects on the mechanical properties and bonding characteristics of Al2Cu. The transition metals (Nb, Mo, and Cd) cause Al2Cu to form metallic bonding. Due to the physical properties of the metallic bonding, the doped structures have better plasticity than the θ phase. On the contrary, the main group metals (In, Ge and Sb) cause Al2Cu to form strong covalent bonding. Due to the physical properties of the covalent bonding, the strength of the doped structures is better than the θ phase.

CO and HCHO Sensing by Single Au Atom-Decorated WS2 Monolayer for Diagnosis of Thermal Aging Faults in the Dry-Type Reactor: A First-Principles Study.

CO and HCHO are the main pyrolysis gases in long-term running dry-type reactors, and thus the diagnosis of thermal insulation faults inside such devices can be realized by sensing these gases. In this paper, a single Au atom-decorated WS2 (Au-WS2) monolayer is proposed as an original sensing material for CO or HCHO detection to evaluate the operation status of dry-type reactors. It was found that the Au atom prefers to be adsorbed at the top of the S atom of the pristine WS2 monolayer, wherein the binding force is calculated as -3.12 eV. The Au-WS2 monolayer behaves by chemisorption upon the introduction of CO and HCHO molecules, with the adsorption energies of -0.82 and -1.01 eV, respectively. The charge density difference was used to analyze the charge-transfer and bonding behaviors in the gas adsorptions, and the analysis of density of state as well as band structure indicate gas-sensing mechanisms. As calculated, the sensing responses of the Au-WS2 monolayer upon CO and HCHO molecule introduction were 58.7% and -74.4%, with recovery times of 0.01 s and 11.86 s, respectively. These findings reveal the favorable potential of the Au-WS2 monolayer to be a reusable and room-temperature sensing candidate for CO and HCHO detections. Moreover, the work function of the Au-WS2 monolayer was decreased by 13.0% after the adsorption of CO molecules, while it increased by 1.2% after the adsorption of HCHO molecules, which implies its possibility to be a work-function-based gas sensor for CO detection. This theoretical report paves the way for further investigations into WS2-based gas sensors in some other fields, and it is our hope that our findings can stimulate more reports on novel gas-sensing materials for application in evaluating the operation conditions of dry-type reactors.

Adsorption characteristics of Ag+ on sphalerite surface: a combined experimental and first-principle study.

The rapid development of industrial society is also accompanied by the generation of a large amount of heavy metal wastewater, which has caused serious harm to the ecological environment and human society. Natural sphalerite has an important value in the environmental field due to its own semiconducting properties. In order to effectively remove Ag+ from wastewater containing silver, this study develops a natural mineral-based Ag+ adsorbent material (sphalerite) based on elemental affinity qualities and mineralization principles. The results of batch experiments showed that the initial Ag+ concentration of 50 mg/L reduced to 0.094 mg/L with a reaction duration of 15 min, a sphalerite dose of 5 g/L, an initial particle size of -400 mesh (38 μm), a reaction temperature of 25 °C, and a pH of 5. The highest adsorption capacity is 19.77 mg/g, and the adsorption behavior is consistent with the Freundlich isotherm model and pseudo-second-order adsorption kinetics. The results of solution chemical analysis indicate that the presence of Ag+ is primarily influenced by the presence of S2-. Further analysis using SEM-EDS, FTIR, and XPS techniques reveals thatAg+ is chemically adsorb onto the mineral surface, resulting in the formation of Ag2S. DFT calculations further confirm the overlap between the Ag 4d orbitals and the S 3p orbitals on the surface of sphalerite, further confirming its chemical adsorption. Mulliken populations suggest that charge transfer occurs between Ag+ and S atoms in the sphalerite surface. This research systematically reveals the Ag+ adsorption mechanism on sphalerite surfaceand expands research ideas for treating heavy metal wastewater.

Electronic structure and optical properties of In- and Vacancy-doped 6H-SiC: a first-principles study.

The paper aims to investigative the cacusesand impactsof In- and Vacancy-doped to 6H-SiC, expecting that improving optical properties ofmaterials.Design-Using the first-principles calculations, we discuss the electronic structure and optical properties of different doped 6H-SiC systems. The results show that In-doped 6H-SiC becomes a direct bandgap p-type semiconductor and the energy bandgap is reduced from the intrinsic 2.059 to 1.515eV. We demonstrate the stability of the systems through the formation energy analysis, meanwhile identify their physical origins and discuss applications of all structures in electronic devices within optical analysis. Find the energy beginning values of the VSi-doped and VC-doped systems' optical absorption spectrums and extend to 0.4 2eV and 0.11eV respectively compared with the original 3.23eV. In the visible light region, the reflectivity images of the VC/VSi and (In, VSi)-codoped systems rise obviously. The optical properties of all doping systems were analyzed to be improved compared with the intrinsic, all above mentioned provide a theoretical basis for the fabrication of spintronic and optical devices.

The distribution and segregation behaviors of helium in tungsten Σ5(310)/[001] grain boundary region: A first-principles study

In this work, the distribution and segregation behaviors of helium (He) and the effect of yttrium (Y) on these behaviors in the symmetrical tilt tungsten (W) Σ5(310)/[001] grain boundary (GB) region were studied using first-principles calculations. The results revealed that the GB has a significant impact on the behaviors of He in W. The solution and segregation energies of He in the W Σ5(310)/[001] GB region increase with increasing the distance from He to the GB and are inversely proportional to the effective electrons of He. The density of states analysis showed that the GB can suppress partial hybridization between He and W atoms. In addition, we find that the strengthening element Y facilitates the dissolution of He in the W GB region.