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Unusual pressure-induced electronic structure evolution in organometal halide perovskite predicted from first-principles
摘要： Pressure has been demonstrated to be an effective parameter to alter the atomic and electronic structures of materials. By using the first-principles calculations based on density functional theory (DFT), we systematically investigated the changes in the atomic and electronic structures of the cubic MAPbI3 phase under pressures. It is found that the band gap of the compressed cubic MAPbI3 structure exhibits a remarkable redshift to 1.114/1.380 eV in DFT/HSE-SOC calculation under a mild pressure of 2.772 GPa, and subsequently shows a widening at higher pressures until ~20 GPa. As the pressure further increases, the band gap closes at ~80 GPa. Detailed structural and electronic characteristic analyses indicate that the band gap of the cubic MAPbI3 structure is determined by two competing effects: the lattice contraction decreases its band gap while the PbI6 octahedral tilting increases it. Given that, pressure can be a powerful tool to help understanding the optoelectronic properties of perovskite materials.
关键词： Density functional theory,Pressure,Organometal halide perovskite,Electronic structure
更新于2025-09-23 15:23:52
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Ab initio calculation of antimony sulphide nanowire
摘要： We have performed first-principles calculations on orthorhombic antimony sulphide (Sb2S3) nanowire using full-potential linearized augmented plane wave (FP-LAPW) method based on the density-functional theory (DFT) as implemented in WIEN2k package to investigate the electronic and optical properties. Engel–Vosko generalized gradient approximation (EV-GGA) is used as exchange-correlation functional. The nanowire is simulated in the [001] direction with vacuum in two directions using supercell method. The results are compared with Sb2S3 bulk in our pervious calculation. We have found that the electronic and optical properties significantly change in Sb2S3 nanowire. The density of state (DOS) for Sb2S3 nanowire calculated is higher than bulk Sb2S3 and from the electronic band structure, the indirect band gap is about 0.12 eV where this value is much lower than Sb2S3 bulk. However, this value is much lower than experimental value. The optical properties including absorption coefficient, reflectivity, refractive index and energy loss function are derived from the calculated complex dielectric for photon energy up to 20 eV to understand the optical behavior of Sb2S3 in one-dimensional (1-D) nanostructure. From analysis, the optical response of Sb2S3 nanowire demonstrate quite interesting optical behavior for one-dimension (1-D) nanostructure. The absorption coefficient for Sb2S3 nanowire is considerably higher in visible light range than Sb2S3 bulk.
关键词： optical properties,Antimony Sulphide,Density Functional Theory,LAPW,nanowire,electronic structure
更新于2025-09-23 15:23:52
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Electronic structure, mechanical and optical properties of ternary semiconductors Si <sub/>1-x</sub> Ge <sub/>x</sub> C (X?=?0, 0.25, 0.50, 0.75, 1)
摘要： The electronic structure of silicon carbide with increasing germanium content have been examined using first principles calculations based on density functional theory. The structural stability is analysed between two different phases, namely, cubic zinc blende and hexagonal phases. The zinc blende structure is found to be the stable one for all the Si1-xGexC semiconducting carbides at normal pressure. Effect of substitution of Ge for Si in SiC on electronic and mechanical properties is studied. It is observed that cubic SiC is a semiconductor with the band gap value 1.243 eV. The band gap value of SiC is increased due to the substitution of Ge and the band gap values of Si 0.75 Ge 0.25 C, Si 0.50 Ge 0.50 C, Si 0.25 Ge 0.75 C and GeC are 1.322 eV, 1.413 eV, 1.574 eV and 1.657 eV respectively. As the pressure is increased, it is found that the energy gap gets decreased for Si1-x GexC (X = 0, 0.25, 0.50, 0.75, 1). The elastic constants satisfy the Born – Huang elastic stability criteria. The bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio are also calculated and compared with the other available results.
关键词： mechanical properties,electronic structure,optical properties,First principles study
更新于2025-09-23 15:23:52
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Impurity induced cross luminescence in KMgCl3 : An ab-initio study
摘要： Density functional theory calculations have been carried out to calculate the electronic structure and optical properties of host and Cs doped KMgCl3. All the calculations were performed by using the Tran and Blaha modified Becke-Johnson potential (TB-mBJ) in order to accurately predict the band gap and the optical spectra. The investigated compound is found to be an insulator with direct band gap of 4.7, 6.9 eV using Generalized Gradient Approximation (GGA), and TB-mBJ functionals respectively. The calculated refractive index shows the optical isotropy of this compound in the low energy region, though the structure is anisotropic. From our theoretical calculations we predict KMgCl3 doped with Cs to be a better cross luminescence material compared to host compound, where additional Cs states are present below the valence band of the compound. Detailed discussion is presented in the manuscript.
关键词： Scintillators,Cross luminescence,Optical properties,Electronic structure
更新于2025-09-23 15:23:52
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Tuneable thermal expansion of poly(3,4-ethylenedioxythiophene) polystyrene sulfonate
摘要： The linear coefficient of thermal expansion for a mixture of poly(3,4-ethylenedioxythiophene) and polystyrene sulfonate (PEDOT:PSS) is calculated using density functional theory and the Debye-Grüneisen model. The linear coefficient of thermal expansion is a key factor in thermal management (thermal conductivity, thermal stress and thermal fatigue) of microelectronic and energy devices, being common applications of the conjugated polymeric PEDOT:PSS system. The obtained value of 53×10-6 K-1 at room temperature can be rationalised based on the electronic structure analysis. The PEDOT and PSS units are bonded by a dipole-dipole interaction between S in PEDOT and H in PSS. A C-C bond in a benzene ring (PSS) or thiophene (PEDOT) is up to 13 times stronger than the S-H bond. By adjusting the population of the S-H bonds by deprotonating PSS, the linear coefficient of thermal expansion can be enhanced by 57%. This allows for tuning the thermal properties of PEDOT:PSS in cutting-edge devices.
关键词： electronic structure,thermal properties,density functional theory,conjugated polymers
更新于2025-09-23 15:23:52
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Investigation on electronic structure and luminescence mechanism of CaF2:Eu3+ from first principles calculations
摘要： In this work, we present the results of theoretical calculations based on the density functional theory (DFT) of structural, electronic and optical properties of CaF2 crystal doped with Eu3+ ion. This study covers both ground and excited states of considered material by ?xing spin magnetic moment 6μB and 4μB, respectively. The Eu3+ doping induces slight displacement of its nearest neighbors. The presence of Eu3+ ion is con?rmed by the calculated charge density and magnetic moment. Some electronic states belonging to 4f orbital are found in the forbidden energy region of CaF2 and the spin ?ipping of one 4f electron of Eu3+ caused by the excitation is demonstrated by means of the computed electronic properties. The absorption spectra of CaF2:Eu3+ is calculated and compared with that of pure CaF2. Finally, the possible mechanism of luminescence is proposed based on the obtained electronic and optical properties.
关键词： CaF2:Eu3+,First principles study,Electronic structure,Luminescence
更新于2025-09-23 15:22:29
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Electronic Structure for Europium Chalcogenides with Modified Becke–Johnson Potential Plus an On-Site Coulomb U (mBJ+U)
摘要： The full potential linearized-augmented-plane-wave (FP-LAPW) method is generalized to a case of an all-electron fully-relativistic spin-polarized self-consistent band calculation based on the relativistic spin-density functional theory and the modified Becke–Johnson potential (TB-mBJ) plus an on-site coulomb U employed for greater generation of the band gap. The results show that these materials are semiconducting materials. The indirect energy gap obtained in this calculation is 1.63 eV, 1.79 eV and 1.96 eV for EuS, EuSe and EuTe, respectively. It is clear from the plots that LSDA + U is a poor technique for the calculation of the band gaps of chalcogenides (EuX). The calculated results for EuX (S, Se and Te) by mBJ + U are in good agreement with the experimental values as compared to the other calculated results.
关键词： FP-LAPW,europium chalcogenides,mBJ + U,electronic structure.
更新于2025-09-23 15:22:29
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Cu-Doped ZnO Electronic Structure and Optical Properties Studied by First-Principles Calculations and Experiments
摘要： The band structure, the density of states and optical absorption properties of Cu-doped ZnO were studied by the ?rst-principles generalized gradient approximation plane-wave pseudopotential method based on density functional theory. For the Zn1-xCuxO (x = 0, x = 0.0278, x = 0.0417) original structure, geometric optimization and energy calculations were performed and compared with experimental results. With increasing Cu concentration, the band gap of the Zn1-xCuxO decreased due to the shift of the conduction band. Since the impurity level was introduced after Cu doping, the conduction band was moved downwards. Additionally, it was shown that the insertion of a Cu atom leads to a red shift of the optical absorption edge, which was consistent with the experimental results.
关键词： absorption spectrum,electronic structure,?rst-principles calculations,Cu doped ZnO
更新于2025-09-23 15:22:29
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Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F<sup>−</sup>
摘要： Anion photoelectron imaging is a very efficient method for the study of energy states of bound negative ions, neutral species and interactions of unbound electrons with neutral molecules/atoms. State-of-the-art in vacuo anion generation techniques allow application to a broad range of atomic, molecular, and cluster anion systems. These are separated and selected using time-of-flight mass spectrometry. Electrons are removed by linearly polarized photons (photo detachment) using table-top laser sources which provide ready access to excitation energies from the infra-red to the near ultraviolet. Detecting the photoelectrons with a velocity mapped imaging lens and position sensitive detector means that, in principle, every photoelectron reaches the detector and the detection efficiency is uniform for all kinetic energies. Photoelectron spectra extracted from the images via mathematical reconstruction using an inverse Abel transformation reveal details of the anion internal energy state distribution and the resultant neutral energy states. At low electron kinetic energy, typical resolution is sufficient to reveal energy level differences on the order of a few millielectron-volts, i.e., different vibrational levels for molecular species or spin-orbit splitting in atoms. Photoelectron angular distributions extracted from the inverse Abel transformation represent the signatures of the bound electron orbital, allowing more detailed probing of electronic structure. The spectra and angular distributions also encode details of the interactions between the outgoing electron and the residual neutral species subsequent to excitation. The technique is illustrated by the application to an atomic anion (F?), but it can also be applied to the measurement of molecular anion spectroscopy, the study of low lying anion resonances (as an alternative to scattering experiments) and femtosecond (fs) time resolved studies of the dynamic evolution of anions.
关键词： Chemical physics,Chemistry,gas phase anions,physical chemistry,Issue 137,electronic structure,velocity mapped imaging,photoelectron spectroscopy
更新于2025-09-23 15:22:29
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Modified Becke-Johnson (mBJ) exchange potential investigation of the optoelectronic properties of XThO <sub/>3</sub> (X=Ca, Sr and Ba)
摘要： The electronic structure and optical properties of CaThO3, SrThO3, and BaThO3 in cubic perovskite structure are calculated using a density functional theory with full potential linearized augmented plane wave (FP-LAPW) method. In this study, we have used the approximations LDA, GGA and mBJ. With mBJ the best approximation to get the band gap energy. This study is conducted through five stages: (1) We have started by optimizing the lattice parameters to find the basic state of each component (2) We have calculated electronic properties such as density of state, band structure, charge density (3) and basing on the band structure we have also calculated the optical properties as dielectric function, absorption coefficient, refractive index, reflectivity and optical conductivity to discuss the different transitions and the new peaks. The mechanical (4) and thermodynamic (5) behaviour was discussed for the first time for CaThO3 and BaThO3 in the cubic phase, in terms of elastic constants, and their related parameters, such as Young modulus, shear modulus, and Poisson ratio. Our results show that XThO3 has a stable ductile trait that makes it effective for high temperature electronic applications. As result, the various new peaks in the wide UV region due to the transition of electrons confirm the application of XThO3 (X= Ca, Sr and Ba) in the field of optoelectronic devices.
关键词： Perovskite,Optical Properties,mBJ,FP-LAPW,Electronic Structure
更新于2025-09-23 15:22:29