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Pressure-induced phase transitions, electronic, elastic and vibrational properties of zinc oxide under high pressure
摘要： In this work, the crystal structure of the ZnO was studied under high hydrostatic pressure using ab initio calculations. Pressure–volume relationships and structural transitions in ZnO were investigated using Siesta method. A first-order transition from the hexagonal wurtzite (B4) structure with space group P63mc to the cubic NaCl (B1) structure with space group Fm(cid:2)3m was successfully observed. A transition was also observed from Fm(cid:2)3m to another cubic CsCl (B2) structure with space group Pm(cid:2)3m for ZnO. These phase transitions which occur around 9 and 119.5 GPa were also analyzed from the total energy and enthalpy calculations. In addition, electronic, elastic and vibrational properties of ZnO were analyzed based on the high pressure.
关键词： Bulk crystals,Electronic structure calculations,Pressure,Phase transitions
更新于2025-09-23 15:22:29
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Electronic structure and photoluminescence of Dy3+ single-doped and Dy3+/Tm3+ co-doped NaBi(WO4)2 phosphors
摘要： A single-phase white light emitting NaBi(WO4)2:Dy3+, Tm3+ phosphor has been successfully prepared by conventional high-temperature solid-state method. First-principles calculations were used to investigate the electronic structures of NaBi(WO4)2. The calculation results show that NaBi(WO4)2 has an indirect band gap with 3.02 eV. The crystal structure and PL properties of the obtained phosphor are characterized by SEM, powder X-ray and photoluminescence spectra, respectively. The results demonstrate that all as-prepared crystalline in a tetragonal crystal system with a space group of I4ˉ. PL results confirmed that the obtained phosphors can be efficiently excited by 365 nm and generated white light emission. Then the energy transfer between Dy3+ and Tm3+ in the host NaBi(WO4)2 was investigated. Finally, the chromaticity coordinates of preferred NaBi0.91-x(WO4)2:0.09Dy3+, 0.11 Tm3+ (0.3319, 0.3395) were close to the standard white light point (0.333, 0.333). All these results reveal that NaBi(WO4)2:Dy3+/Tm3+ was a potential single phase white light-emitting phosphor candidate for NUV-based w-LEDs.
关键词： White emission,Luminescence properties,Electronic structure,NaBi(WO4)2:Dy3+/Tm3+
更新于2025-09-23 15:22:29
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Infrared Spectroscopy on Electronic Structures of Platinum-group Metal Pernitrides MN2 (M = Ru, Rh, Ir, and Pt)
摘要： The electronic structures of platinum-group metal pernitrides MN2 (M = Ru, Rh, Ir, and Pt) were investigated via synchrotron radiation infrared spectroscopy and first-principles calculations. Measured reflectance spectra of marcasite-type RuN2 and RhN2 showed Drude-like responses, approaching 1 as the photon energy was decreased, whereas reflectance of arsenopyrite-type IrN2 and pyrite-type PtN2 became ~0.3 in the low photon energy region with a few features. These findings agreed well with the predictions of the metallic nature of marcasite-type RuN2 and RhN2 and the semiconducting properties of arsenopyrite-type IrN2 and pyrite-type PtN2, respectively. The measured reflectance spectra were also reasonably consistent with the calculated optical responses. The band gaps of IrN2 and PtN2 were estimated to be 0.8 and 2.1 eV, respectively, via first-principles calculation with a modified Becke–Johnson (MBJ) potential for the exchange potential.
关键词： first-principles calculation,platinum-group metal pernitride,infrared reflectance spectra,valence band electronic structure
更新于2025-09-23 15:22:29
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Electronic structure and hydrogen evolution reaction in layered ReS<sub>2</sub> regulated by alkali-metal atom intercalation
摘要： Recently, the atom intercalation method has been developed and applied into two-dimensional (2D) materials to regulate their pristine physical property. However, as an important application in hydrogen evolution reaction (HER), the influence of alkali-metal-intercalated technology upon 2D material's electronic structure and catalytic activity should be investigated systematically. In this work, layered ReS2 crystals with a charge decoupling are chosen as a model to explore changes in electronic structure and Gibbs free energies induced by alkali-metal intercalated compounds and external strain. The calculated results disclose that the structural transformation induced by intercalated alkali atom and external strain not only leads to decrease in band gap of ReS2 but also make Gibbs free energy of adsorbed hydrogen close to zero. Our calculations provide an insight to improve HER performance by a simple alkali-metal-intercalated technology.
关键词： hydrogen evolution reaction,electronic structure,alkali-metal-intercalated technology
更新于2025-09-23 15:22:29
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Hybrids made of defective nanodiamonds interacting with DNA nucleobases
摘要： The characteristics of hybrids made of a defective nanodiamond and a biomolecule unit are investigated in this work. Focus is given on the interaction between the nanodiamond and a DNA nucleobase. The latter is placed close to the former in two different arrangements, realizing different bonding types. The nanodiamond includes a negatively charged nitrogen-vacancy center and is hydrogen terminated. Using quantum-mechanical calculations, we could elucidate the structural and electronic properties of such hybrids. Our study clearly identifies the importance of the relative orientation of the two components, the nanodiamond and the nucleobase, in the complex in controlling the electronic properties of the resulting hybrid. The position of the defect at the center or closer to its interface with the nucleobase further controls the electronic orbitals around the defect center, hence its optical activity. In the end, we discuss the relevance of our work in biosensing.
关键词： electronic structure,defects,DFT,DNA,nanodiamond
更新于2025-09-23 15:22:29
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Impact of Defects on Electronic Properties of Heterostructures Constructed From Monolayers of Transition Metal Dichalcogenides
摘要： Electronic properties of heterostructures composed of two single molecular layers (monolayers) of MoS2, WS2, WSe2, and MoSe2 are ab initio simulated with an emphasis to the stacking peculiarities and an influence of point defects in their lattices. MoS2/MoSe2, MoS2/WS2, WS2/WSe2, and MoSe2/WSe2 heterostructures with the monolayers shifted like in the bulk material have been found to behave like semiconductors with the energy gaps of 0.88, 1.25, 1.06, and 1.07 eV, respectively. Such heterostructures possess indirect gaps in contrast to individual monolayers, while direct-gap character is preserved in two layer stacking variants in WS2/WSe2 heterostructures and in MoS2/MoSe2 heterostructure with mirror stacking of the monolayers. Vacancies and Te atoms substituting other chalcogen atoms reduce the band gaps. The calculated orbital compositions of first direct band gap transitions in the defect-free heterostructures and those with the point defects have demonstrated d-electrons of Mo or W atoms to be mainly involved in the transitions.
关键词： defects,two-dimensional crystals,transition metal dichalcogenides,heterostructures,electronic structure
更新于2025-09-23 15:22:29
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Tuning electronic and optical properties of TiO<sub>2</sub> with Pt/Ag doping to a prospective photocatalyst: a first principles DFT study
摘要： Using first-principles density functional theory, the modulated electronic and optical properties of TiO2 with Pt/Ag substitutional dopants with varying concentration are investigated. Our calculations reveal the significant decreasing trend in the band gap of TiO2 while increasing the Pt (direct band gap) and Ag (indirect band gap) impurity concentration from 4.17% to 8.33% to 12.5%. The spin-polarized density of states reveal strong hybridization between the impurity bands with Ti-(3d) and O-(2p) bands near the Fermi level. The charge transfer mechanism depicts the delocalized electron cloud forming a strong bonding between the dopants (Pt/Ag) and oxygen of TiO2. Moreover, the absorption spectra of the Pt doped TiO2 structures have a broad peak at the visible range of energy spectrum with maximum absorption up to 0.7×10?5cm?1. The calculated reflectivity, energy loss function and extinction coefficient shows the enhanced optical properties of doped TiO2 compared to its pristine form. The obtained results predict the way to tailor the optical properties of Pt/Ag-doped TiO2 as an efficient photocatalyst in the visible region.
关键词： Pt,Optical properties,Electronic structure,Photocatalyst,Ag doped TiO2
更新于2025-09-23 15:22:29
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: A first-principles study
摘要： For environmental reasons there is a need for alternative Cd-free buffer materials in Cu(In,Ga)(S,Se)2 (CIGSSe) based thin film solar cells. In this context, β-In2S3 is one candidate material, whose optoelectronic properties can be affected by the presence of impurities. In this study, we investigate the impact of O and Cl impurities on the electronic and optical behavior of β-In2S3 by means of electronic structure calculations within density functional theory using hybrid functionals. We find that β-In2S3 is thermodynamically stable being in contact with both O and Cl reservoirs. Furthermore, we present evidence that O on interstitial sites (Oi) and Cl on 8c In sites (ClIn) cause low-temperature persistent electron photoconductivity. At room temperature, defect levels associated with Cl on S sites (ClS, ClS(cid:2) , and ClS(cid:2)(cid:2) ) get thermally ionized and release free electrons into the system. Thus, the n-type conductivity of the In2S3 buffer layer increases. O impurities on S sites, in contrast, are electrically inert. Hence, we conclude that intentional doping by Cl is a means to improve the properties of β-In2S3 serving as buffer material.
关键词： β-In2S3,hybrid functionals,O and Cl impurities,n-type conductivity,density functional theory,persistent electron photoconductivity,electronic structure calculations
更新于2025-09-23 15:21:21
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The electronic and elasticity properties of new half-metallic chalcogenides Cu <sub/>3</sub> TMCh <sub/>4</sub> (TM?=?Cr, Fe and Ch?=?S, Se, Te): an <i>ab initio</i> study
摘要： The ternary copper-based chalcogenides Cu3TMCh4 (TM = Cr, Fe and Ch = S, Se, Te), which have simple cubic (SC) crystal structure and conform to P(cid:1)43m space group with 215 space number, have been investigated by spin-polarised generalised gradient approximation (GGA) in the framework of density functional theory (DFT). All systems have been considered in ferromagnetic (FM) order. The mechanical and thermal properties and the electronic band structures of these systems have been investigated after the well-optimised structural parameters have been obtained. The spin-polarised electronic band structures of all the systems exhibit half-metallic behaviour with band gaps in minority spin channel from 0.29 eV for Cu3FeTe4 to 1.08 eV for Cu3CrS4, while metallic band structures are observed for majority spins. This agrees with the calculated total magnetic moments which are close to integer values. The calculated negative formation enthalpies indicate the energetic and thermodynamic stability of these compounds. Moreover, the calculated elastic constants verify that these materials are stable mechanically due to satisfying Born stability criteria. The estimated anisotropy shear factors show that Cu3FeS4, Cu3FeSe4 and Cu3CrSe4 systems have nearly isotropic character with 1.004, 0.910, and 0.958 values, respectively, whereas other compounds have relatively low anisotropic behaviour.
关键词： electronic structure of bulk materials,density functional theory,chalcogenides,Half-metallic,mechanical properties of solids
更新于2025-09-23 15:21:21
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Electronic structure of graphene nanoribbons on hexagonal boron nitride
摘要： Hexagonal boron nitride is an ideal dielectric to form two-dimensional heterostructures due to the fact that it can be exfoliated to be just a few atoms thick and its very low density of defects. By placing graphene nanoribbons on high quality hexagonal boron nitride it is possible to create ideal quasi-one-dimensional systems with very high mobility. The availability of high quality one-dimensional electronic systems is of great interest also given that when in proximity to a superconductor they can be effectively engineered to realize Majorana bound states. In this work we study how a boron nitride substrate affects the electronic properties of graphene nanoribbons. We consider both armchair and zigzag nanoribbons. Our results show that for some stacking configurations the boron nitride can significantly affect the electronic structure of the ribbons. In particular, for zigzag nanoribbons, due to the lock between spin and sublattice degree of freedom at the edges, the hexagonal boron nitride can induce a very strong spin splitting of the spin-polarized, edge states. We find that such spin splitting can be as high as 40 meV.
关键词： heterostructures,graphene nanoribbons,hexagonal boron nitride,spin splitting,electronic structure
更新于2025-09-23 15:21:21