Why temperature increase with vacancy in SiCduring microwave irradiation?5 answersThe increase in temperature with the presence of vacancies in Silicon Carbide (SiC) during microwave irradiation can be attributed to the dynamics of microwave interaction with SiC. The study of SiC under microwave absorption reveals that directional microwave heating of a SiC crystal slab results in faster melting when the field is applied parallel to the surface compared to perpendicular application. Additionally, the concentration of carbon vacancies (VC) in SiC increases significantly at high temperatures, reaching up to 10^15 cm^-3 after heating processes, indicating a strong correlation between temperature and vacancy concentration. This phenomenon can be explained by the substantial lattice relaxation around VC, leading to enhanced thermal effects during microwave irradiation.
Why is silicon better at storing energy compared to graphene?5 answersSilicon is superior to graphene in energy storage due to its high specific capacity and potential for stabilizing anodes in lithium-ion batteries. Silicon offers a capacity of 3570 mAh/g, significantly higher than graphene's capacity. Additionally, silicon's ability to accommodate large volume changes during lithiation/de-lithiation cycles makes it a promising anode material. Carbon coating on silicon particles, particularly graphene, enhances electrical conductivity, interphase stability, and mechanical integrity, leading to improved cycling performance. Graphene-coated silicon demonstrates superior cycling stability compared to disordered graphite-coated silicon, retaining higher discharge capacity after extended cycles. Therefore, while graphene has its strengths, silicon's specific capacity and compatibility with stabilizing strategies make it a more efficient energy storage material.
What are the effects of divacancies on the electronic and structural properties of graphene?4 answersDivacancies in graphene have various effects on its electronic and structural properties. The introduction of divacancy imperfections in graphene quantum dots (GQDs) can lead to the harvesting of both singlet and triplet excitons, making them useful for fabricating organic light-emitting diodes. Divacancy defects in armchair graphene nanoribbons (AGNRs) can cause a reorganization of the nanoribbon structure and the appearance of defect states in the band structure, resulting in anisotropic optical properties. Divacancies in graphene nanoribbons (GNRs) can significantly reduce the thermal conductance and affect phonon scattering, depending on the type and distribution of the defects. On-surface synthesis of GNRs with periodic 585-ringed divacancies and embedded Ag atoms has been achieved, leading to distinct structural and electronic properties. Divacancy defects in zigzag graphene nanoribbons (zGNRs) can affect the electronic structure and the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction, with the location and number of defects playing a significant role.
How to calculate the vacancy formation energy?5 answersThe vacancy formation energy can be calculated using various methods such as density functional theory (DFT). One approach is to use the total energies of reference and defected supercells, each with a vacancy, to calculate the mean vacancy formation energy without separate calculations for chemical potentials. Another method is the reduced pair approximation model, which provides accurate results with lower computational cost and less training data. Experimental and theoretical values of vacancy formation energy have been found to correlate with sublimation enthalpy and melting enthalpy. Additionally, an artificial neural network (ANN) can be used to automatically compute the vacancy formation energy and analyze the bonding environment. These methods provide insights into the structural transformations and diffusion processes in materials.
How to calculate the vacancy formation energy of ilmenite?5 answersThe vacancy formation energy of ilmenite can be calculated using various methods. One approach is to use spin density functional theory with allowance for strong electron correlations (DFT+U method). Another method involves calculating the formation energy of vacancies in crystalline, amorphous, and quasicrystalline structures using the strong-binding approximation. In the case of perovskite materials like ilmenite, the formation energy of vacancies can be determined by analyzing the energy required to separate an ion from its lattice position and the relaxation energy of the surrounding ions. Additionally, atomistic computer simulation methods can be used to calculate the energies of vacancy formation near a surface, taking into account the variation in surface Madelung potential and polarization energy. Another technique is the reversible vacancy-creation method, which involves introducing a vacant lattice site into a crystal and measuring the work associated with this process. These methods provide different approaches to calculate the vacancy formation energy of ilmenite.
How do defects effect the mobility in Si?5 answersDefects have a significant impact on the mobility in Si. The presence of broken bonds induced by defects at the surface of Si nanowires (NWs) leads to an increase in resistivity with increasing tensile strain. On the other hand, the introduction of erbium into silicon layers at a concentration of up to ∼5 × 10^18 cm−3 does not increase the density of crystal lattice defects but results in a considerable decrease in electron mobility. Additionally, it is suggested that obstacles, such as interstitial clusters bound to the dislocation line, control the mobility of dislocations in Si. Therefore, defects play a crucial role in determining the mobility of carriers in Si, with broken bonds at the surface and the presence of impurities leading to a decrease in mobility, while the introduction of certain elements can also affect the mobility of electrons.