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January 2012 - present
Publications
Publications (63)
This study conducts a theoretical analysis on the stable structure, charge transfer, energy level transition, and electronic structure of a diamond yttrium vacancy color center. The color center in a diamond is very important as a single photon source material for quantum information processing technology and applications, such as temperature senso...
The transition metal lithium halides (such as Li3InCl6, Li3ScCl6 and Li3ErBr6) have high ionic conductivity and good stability with air that can be used as solid electrolyte. However, the effect of mechanical strength on ion transport cannot be ignored in transition metal lithium halides. The relationship between the ion transport and mechanical st...
Diamond nanopillars can effectively improve the spontaneous emission efficiency and coupling-out efficiency of diamond-color-center single-photon sources. In this paper, a low-cost and controllable method for preparing diamond nanopillar clusters is proposed. By choosing the crystal planting method and adjusting the methane concentration of the gro...
The metal mask method is widely used for preparing diamond nanowires but has the problem of random structure distribution and inaccurate size control. This paper presents the first‐principle calculations for Al atoms’ adsorption and migration behavior on diamond surfaces. The results show that the adsorption energy of Al atom is 0.2 eV, and the act...
All-solid-state batteries are expected to become the best solution to replace current liquid lithium batteries, as they exhibit high safety and high ionic conductivity. The Li3ErCl6 and Li3YCl6 in transition metal lithium halide solid electrolytes have ionic conductivities of more than 10⁻⁴ orders of magnitude, so their study has become a hotspots...
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To study the effect of Ti and Zr doping on the reducibility of CeO2(111) substrate and the adsorption of H2PO2 on KDP surface, the O vacancy formation energy of Ti/Zr-doped CeO2(111) surface was calculated using DFT+U method. The adsorption energy, bonding structure and local electronic structure of H2PO2 on Ti/Zr-doped CeO1.963(111) surface was an...
The shuttling of polyselenide (Li2Se2Sx) was prevented effectively by building a separator in Li-SexSy batteries. Nitrogen atoms are used to coordinate transition metal (TM=Ti, Zr, V) co-doped graphene to restrict the free shuttling of polylithium selenide (Li2Se2Sx, x = 1–6) through physical confinement and chemical adsorption. The nitrogen (N) at...
This paper determines the stable configuration and electronic structure of Ce-related defects (CeV) in diamonds doped with N, B, and Si impurities using the first-principle method based on density functional theory (DFT) and the Vienna ab-initio simulation package VASP software package. To this end, the zero-phonon line size of the color center of...
Germanium-vacancy (GeV) color centers in diamond are superior to other color centers in terms of luminescence intensity. The Ge-doping process is key to the successful preparation of GeV color centers in diamond. In this study, the formation mechanism of GeV color centers is explored via first-principles calculations of the adsorption and migration...
An artificial solid electrolyte interface (SEI) provides an effective way to solve the instability of the metal lithium anode interface, avoid the growth of lithium dendrites and alleviate the interface fluctuations caused by volume expansion. A first principles method was used to calculate the stability of the double-layer SEI of nitrogen-doped gr...
Following first principles and inspired by the special structure of the nickel–nitrogen color center, this work enhances the known diamond germanium-vacancy (GeV) color center by adding nitrogen (N) atoms and increasing the number of vacancies. Results demonstrate that the most stable structure is one without vacancies, where the germanium (Ge) ato...
First-principles analyses are performed on the diamond europium vacancy (EuV) color center. Three different models indicate that the structure of the EuV color center contains a stable vacancy around the Eu atom. Energy band calculations show that the stable EuV color center has spin polarization and its spin-up energy level structure is highly sui...
The adsorption and degradation of long-chain lithium-sulfur compounds are more obvious on a transition metal nitride (e.g., TiN) surface. The adsorption strength and dissociation ability depend on the physical properties and chemical structure of the TiN surface atoms while reducing the shuttle effect. The shuttle effect of adsorbing Li2Sx and rele...
To explore the feasibility and rationality of a hydrogen‐terminated diamond surface film as an solid electrolyte interface (SEI) for lithium‐sulfur batteries, the adsorption and migration behavior of lithium atoms on the hydrogen‐terminated diamond surface with different amounts of hydrogen defects are determined by first‐principles calculations. S...
The solid electrolyte interface (SEI) not only play the role of surface protective film for lithium metal anodes in lithium-sulfur batteries but also use to suppress the growth of lithium dendrites during the charging process. The relationship between the morphology of the SEI and the deposition behavior of lithium atoms determines the effect of ho...
A complete theory is the guide and explanation of the experiment. According to the first principle, the stable structure of Ge vacancy color center (GeV) is the double vacancy center structure by using the constructed GeV color center supercell. The covalent radius and bond angle of GeV are explored by analyzing the microstructures. The electronic...
The adsorption and migration of O atoms on Al (1 1 1) surface, and the infiltration of O atom to Al crystal was calculated by the first-principles method, to analyze the initial stage of aluminum oxidation. The results show that: the stable adsorption of O atom on the Al (1 1 1) surface is the Fcc position, and O atoms migrate on surface to form at...
The sputtering Al-B alloy film exhibits a unique growth structure and a high strengthening efficiency. In this study, the first-principles method was used to investigate the effect of addition B element on the mechanical properties of Al-B alloys, including the elastic properties, anisotropy, ideal shear strength, generalized stacking fault energy...
The surface structure and properties of aluminum nitride (AlN) play an important role in many applications. Using the first principle calculations method, we analyzed the surface terminal structure of AlN and its evolution under different conditions by determining the surface energy, adsorption energy, and evaporation energy of the Al and N termina...
La-doped diamond films were deposited through a microwave plasma chemical vapor deposition (MPCVD) system. The effects of La addition on the morphology, microstructure, and quality of the diamond films were systematically investigated. The analysis of secondary ion mass spectroscopy and X-ray photoelectron spectroscopy indicates that lanthanum atom...
The transition metal‐related center of a diamond exhibits good properties. In this paper, a first‐principle method based on density functional theory (DFT) is used to study single‐doped Ti‐related point defect structures and codoped structures of Ti and B or N, which possibly exist in diamond; the electronic structure and formation energy is also c...
To study the possibility of the use of Se-doped diamond films for biomaterial applications, first-principles calculations have been performed to evaluate the adsorption and migration of selenium (Se) atoms on a hydrogen-terminated diamond [H-Ter-D] (0 0 1) surface. The calculation results indicate that while a selenium atom generally cannot be stab...
The adsorption and migration of sulphur (S) atoms on the diamond (001) surface were investigated through first principles calculations to discover the inherent law in S-doped diamond film growth. Results indicated that deposited S atoms could abstract the hydrogen atom on the surface. The adsorption energies were in a range of 2.47 to 5.5 eV when S...
On the basis of the first-principles method, this paper discusses a new type of diamond PrV color center by using Vienna Ab-initio Simulation Package software and optimizes the possible configurations of the PrV defect. Theoretically, a stable structure of the diamond PrV color center is one where Pr is located at the center of the double vacancy....
The trajectories of adsorption and dissociation process of O2 on the Al (111) surface were studied by the spin-polarized ab initio molecular dynamics method, and the adsorption activation energy was clarified by the NEB method with hybrid functionals. Three typical dissociation trajectories were found through simulation of O2 molecule at different...
The plane-wave pseudo-potential method, which is based on density functional theory, is used to determine the structure, elastic constants and phase transition properties of transition metal nitride (TMN; TM = Ti, Zr, Hf, V, Nb and Ta) nanocomposite films under external pressures. Enthalpy–pressure and volume–energy relations of TMNs with different...
In this study, N-doped diamond films were prepared through microwave plasma chemical vapor deposition with NH3/CH4/H2 gas mixtures. The effects of the ammonia addition to the process gas mixture on the morphology and structure of diamond films were systematically investigated through characterization by scanning electron microscopy (SEM), atomic fo...
Ti-doped diamond films were deposited through a microwave plasma chemical vapor deposition (MPCVD) system for the first time. The effects of the addition of Ti on the morphology, microstructure and quality of diamond films were systematically investigated. Secondary ion mass spectrometry results show that Ti can be added to diamond films through th...
The elastic properties and electronic structure of interfaces in Ti–Si–N nanocomposite films were calculated using first principles based on density functional theory (DFT). The results showed that the mechanical moduli of the single-substitution interface (1Si–6N) were higher than those of the double-substitution interface and interstitial interfa...
The surface behaviors of boron (B), phosphorus (P) atom, and B/P_C dimer on the reconstruction diamond (001) surface was discussed. The adsorption and diffusion energies of B, P atom, and B_C, P_C dimer on the reconstruction surface based on diamond surface were calculated by first-principle method based on density functional theory. The stable ads...
The adsorption and migration activation energies of a silicon (Si) atom on a hydrogen-terminated diamond (001) surface were calculated using first principles methods based on density functional theory. On the fully hydrogen-terminated surface, the surface carbon atoms possess saturated bonds. The Si atom cannot bond with the surface carbon atoms; t...
Structures of transition metal nitrides (TMNs) are optimized using the plane-wave pseudopotential method based on density functional theory. Energy as a function of volume curves are calculated to predict the phase transition pressures. Density of states (DOS), charge density difference, and charge transfers are calculated. The elastic constant (C1...
Structures of transition metal nitrides (TMNs) were optimized using the plane-wave pseudopotential method based on density functional theory. Energy as a function of volume curves were calculated to predict the phase transition pressures. Density of states (DOS), charge density difference, and charge transfers were calculated. The elastic constant...
To apply the high hardness of TiN film to soft and hard multilayer composite sheets, we constructed a new type of composite structural material with ultra-high strength. The strain of crystal and cohesive energy between the atoms in the eight structures of N atom, Ti atom, 2N2Ti island and TiN rock salt deposited on the Al(001) surface were calcula...
To develop a new type of diamond composite film, the adsorption energies and minimum migration energies of a single yttrium atom on a diamond (001) surface were calculated with the first principle method based on density functional theory (DFT). Moreover, the total energies of some 1C1Y and 2C1Y configurations and their evolution energies were calc...
The adsorption and migration energies of a single carbon atom and the configuration evolution energies of two carbon atoms on a clean diamond (0 0 1) surface were calculated using the first principle method based on density functional theory to investigate the formation of ultra-nanocrystalline diamond (UNCD) film. The activation energy of a single...
The adsorption and pathways processes of atomistic Nb, Si and N at some high symmetry sites on NbN(001) surface were studied with the first principle method which is based on density functional theory (DFT). The investigation presents some results. The potential energy surface (PES) was obtained by calculating the adsorption of Nb, Si and N atom on...
In order to improve the quality of nano-diamond films, a new type of diamond/Si nano-composite films was proposed. The monolayer Si interface and monolayer SiC interface were studied in this paper. The system total energies and adsorption energies of monolayer Si and monolayer SiC on diamond (001) surface were calculated with first principle method...
The elastic properties of the interface structure of nanodiamond composite films are investigated using first-principles calculations. The nanodiamond grains in the films are surrounded by a monolayer heterogeneous interface. The interface phase comprises B, Si, P, and Ge. The elastic constants, bulk, shear and Young's modulus of the interface stru...
The growth mechanism about CVD diamond films on (001) surface was studied with first-principle method which was based on density functional theory (DFT). The configurations of clean diamond surface and H-terminated diamond surface were calculated. The adsorption evolutions of H atoms and radicals (C, CH, CH2 and CH3) on the surface of diamond recon...
To investigate the interface formation during Ti-Si-N film growth, a series of calculations were outperformed using the first-principles method to determine the total energies and adsorption energies of 4N-1Ti-1Si, 4N-2Ti-1Si, 4N-3Ti-1Si, and 4N-4Ti-1Si island configurations on a TiN(001) surface. The study also investigated the activation energies...
To investigate the interface formation during Ti–Si–N film growth, a series of calculations were outperformed
using the first-principles method to determine the total energies and adsorption energies of 4N–1Ti–1Si, 4N–2Ti–1Si, 4N–3Ti–1Si, and 4N–4Ti–1Si island configurations on a TiN(001) surface. The study also investigated the activation energies...
In order to investigate interface structure of composite films, several solid solution structures and elastic properties of a single atom in transition metal nitrides are studied with first principle method based on density functional theory. The calculation shows interesting results: (1) A silicon atom could not form a solid solution in TiN, ZrN,...
In order to study the evolution of Ti-Si-N film growth, the total energies and absorption energies of the Ti-Si-N islands on TiN(001) surface and the activation energy of the configuration evolution have been calculated with the first principle method. Four configurations of Si-2Ti-2N island have been studied, which are a silicon atom in a 2Ti2N is...
