Energy Range Research Articles

Phase change material microcapsules doped with phosphorus-based flame retardant filled titanium dioxide nanotubes for enhancing the energy storage and temperature regulation performance of buildings

Solar energy is not only a green alternative to fossil energy but also a candidate for future mainstream energy sources. To improve the efficiency and application range of solar energy, we investigated tris (1-chloro-2-propyl) phosphate (TCPP) modified titanium dioxide nanotubes (TNTs) doped phase change material microcapsules (p-t-MPCMs) to enhance the temperature regulation and flame retardancy of epoxy resin (EP) coatings. Transmission electron microscopy (TEM) and Fourier transform infrared (FTIR) spectroscopy determined the successful preparation of p-TNTs and p-t-MPCMs. Moreover, it was confirmed that the p-t-MPCMs had great thermal stability and reliability by the thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). The p-t-MPCMs increased residual mass by 12.2 % at 600 ℃ while correcting the initial melting temperature of MPCMs by 1.0 ℃. Based on the principle of oxygen consumption, the heat release rate (HRR) of EP coatings containing the p-t-MPCMs (p-t-MPCM/EP) was reduced from 665.92 kW/m2 to 443.78 kW/m2, resulting in a total heat release reduction (THR) of 17.73 % tested by a conical calorimeter. Then the results of the miniature chamber model demonstrated that p-t-MPCM/EP had outstanding temperature control ability. In summary, the p-t-MPCMs expressed great potential in regulating building temperature timely and improving the fire safety of EP coatings.

Dynamics of the HCl + C2H5 Multichannel Reaction on a Full-Dimensional Ab Initio Potential Energy Surface.

We report a full-dimensional ab initio analytical potential energy surface (PES), which accurately describes the HCl + C2H5 multichannel reaction. The new PES is developed by iteratively adding selected configurations along HCl + C2H5 quasi-classical trajectories (QCTs), thereby improving our previous Cl(2P3/2) + C2H6 PES using the Robosurfer program package. QCT simulations for the H'Cl + C2H5 reaction reveal hydrogen-abstraction, chlorine-abstraction, and hydrogen-exchange channels leading to Cl + C2H5H', H' + C2H5Cl, and HCl + C2H4H', respectively. Hydrogen abstraction dominates in the collision energy (Ecoll) range of 1-80 kcal/mol and proceeds with indirect isotropic scattering at low Ecoll and forward-scattered direct stripping at high Ecoll. Chlorine abstraction opens around 40 kcal/mol collision energy and becomes competitive with hydrogen abstraction at Ecoll = 80 kcal/mol. A restricted opening of the cone of acceptance in the Cl-abstraction reaction is found to result in the preference for a backward-scattering direct-rebound mechanism at all energies studied. Initial attack-angle distributions show mainly side-on collision preference of C2H5 for both abstraction reactions, and in the case of the HCl reactant, H/Cl-side preference for the H/Cl abstraction. For hydrogen abstraction, the collision energy transfer into the product translational and internal energy is almost equally significant, whereas in the case of chlorine abstraction, most of the available energy goes into the internal degrees of freedom. Hydrogen exchange is a minor channel with nearly constant reactivity in the Ecoll range of 10-80 kcal/mol.

Reduced-Dimensionality Al Nanocrystals: Nanowires, Nanobars, and Nanomoustaches.

Aluminum nanocrystals created by catalyst-driven colloidal synthesis support excellent plasmonic properties, due to their high level of elemental purity, monocrystallinity, and controlled size and shape. Reduction in the rate of nanocrystal growth enables the synthesis of highly anisotropic Al nanowires, nanobars, and singly twinned "nanomoustaches". Electron energy loss spectroscopy was used to study the plasmonic properties of these nanocrystals, spanning the broad energy range needed to map their plasmonic modes. The coupling between these nanocrystals and other plasmonic metal nanostructures, specifically Ag nanocubes and Au films of controlled nanoscale thickness, was investigated. Al nanocrystals show excellent long-term stability under atmospheric conditions, providing a practical alternative to coinage metal-based nanowires in assembled nanoscale devices.

Electronic and optical properties of lithium-doped boron nitride nanoribbons using density functional theory

Density functional theory has been utilized to compute the electronic and optical characteristics of zBNNRs (w = 6 and 8) doped with lithium. The results suggest that the simulated nanoribbons display properties similar to those of semiconductors. Furthermore, the graphs demonstrate that a 4% lithium doping level decreases the bandgap. The presence of lithium alters the dielectric function of boron nitride nanoribbons (BNNRs) by acting as a donor atom, thereby introducing additional electronic states within the energy bandgap. Additionally, the dopant enhances the static refractive index, particularly in the z-direction. In the energy range of 0–6 eV, both pristine zBNNRs (w = 6) and zBNNRs (w = 8) satisfy the criteria for the transverse-electric mode. Conversely, beyond 3.87 [for Li-doped zBNNRs (w = 6)] and 3.81 eV [for Li-doped zBNNRs (w = 8)], the lithium-doped nanoribbons support the transverse-magnetic plasmons.

Energy dependence of GafChromic LD-V1 film dose response to X-ray photons in the 60 to 180 kV range

Abstract Introduction: Radiochromic film (RCF) is suitable for use as a dosimeter owing to its inherently superior spatial resolution and near-water equivalence. A new model of RCF recommended for measuring imaging dose in the kV nominal energy range was recently introduced onto the market. In this study, we investigate the dependence on the beam quality of GafChromic LD-V1 film’s radiation dose response. Material and methods: Pieces of LD-V1 film were irradiated to air kerma ranging from 0 to 570 mGy in X-ray photons with beam qualities of 60 kV (HVL = 1.32 mm Al), 100 kV (HVL = 2.83 mm Al), 120 kV (HVL = 5.11 mm Al), 150 kV (HVL = 6.23 mm Al), and 180 kV (HVL = 0.54 mm Cu). The net reflectance from each film was obtained from a color flatbed scanner. For each beam quality, an analytical power function was fitted to the net reflectance - air kerma relationship and tested for differences. Results: We have found that for the beam qualities investigated, the response of the Gafchromic LD-V1 film was not significantly dependent on energy, and a single calibration curve could be used. The total relative uncertainty and absolute error reached maxima of 18% and 80%, respectively for air kerma values less than 50 mGy, and remained below 10% for air kerma in the range 50 mGy to 570 mGy. Conclusions: The results of our investigation revealed that the response of Gafchromic LD-V1 film is not significantly dependent on beam quality. A minimum air kerma irradiation of 50 mGy is recommended to minimise uncertainty.

Comparing the efficiency of fly ash geopolymer attenuation and cement mortar as diagnostic x-ray shielding materials through theory and experiment

This study compared ordinary Portland cement (OPC) and Fine Aggregate Graded Polymer (FAGP) samples mixed with 0%, 5%, 10%, and 15% barium sulfate (BaSO4). Theory using the XCOM program and experiments using x-ray fluorescence (XRF) within a specified energy range of 16–25 keV were used to calculate the samples’ mass attenuation coefficients. The comparison involved calculating the linear attenuation coefficients (μ/ρ) and attenuation coefficients (μ) of the samples. Both theoretical and experimental results show that the FAGP containing 15% BaSO4 at 16.61 keV has the best attenuation. The findings show that BaSO4 improves radiation shielding. A negative association was found between the attenuation coefficient (μ) and the energy level of radiated radiation. The analysis also found significant concordance between experimental and theoretical methods. In conclusion, the XCOM program had slightly higher mass attenuation coefficients, especially at lower energy levels.

Computational Investigation of a Reversible Energy Storage Medium in g-B5N3 Decorated by Lithium.

Graphene-like materials in two dimensions hold great promise for energy storage and transformation applications owing to their distinctive features, such as lightweight composition, porous geometry, etc. Among these materials, a recently discovered unit known as g-B5N3 has demonstrated high performance in energy storage and transformation. In our efforts to enhance its applicability in adsorbing energy gases, we propose a novel composite structure by decorating Li atoms on the surface of pristine g-B5N3. The electronic properties of this composite have been comprehensively investigated using a first-principles method. Our findings reveal that the added Li atoms can be securely anchored on the g-B5N3 with an adsorption energy of -3.01 eV. Furthermore, the Li atom transfers its partial 2s electrons to the g-B5N3, exhibiting considerable electropositivity. These metallic sites effectively polarize the adsorbed H2 molecules, enhancing the mutual electrostatic interactions. Each primitive cell of Li-doped g-B5N3 can adsorb up to 13 H2 molecules, resulting in a storage capacity up to 6.3 wt %. This capacity significantly surpasses the goal of 4.5 wt % set by the U.S. Department of Energy. Furthermore, the typical adsorption energy of -0.209 eV per molecule of H2 aligns with the energy range suitable for reversible hydrogen storage. This study underscores the potential of Li-doped g-B5N3 for energy gas adsorption, shedding light on further advancements in this field.

Lightweight, flexible, and antimicrobial X-ray shielding composites with liquid metal-derived bismuth-tin core-shell particles

The extensive use of low-energy X-rays in clinical diagnostics increased radiation exposure, growing concerns for the health of patients and healthcare professionals. Lead has long served as a traditional material for radiation shielding owing to its high density and atomic number; however, concerns have arisen due to its toxicity and substantial weight. In this study, we developed flexible and wearable radiation protection materials by employing a layered structure comprising liquid metal-derived bismuth-tin (BiSn) core-shell particles embedded in a thermoplastic polyurethane (TPU) matrix. The structural and mechanical properties of the TPU-BiSn composites were thoroughly investigated. The use of liquid metal particles (LMPs) resulted in outstanding flexibility (retained the flexibility of TPU matrix), while their oxide shell strengthened the composites significantly (∼15 % enhancement in the tensile strength at break point). The TPU-BiSn composites exhibited promising X-ray attenuation properties. X-ray attenuation efficiency surpassed 99 % for 5 mm thick composite sheets, suitable for mammographic diagnostics in the energy range of 20–30 kVp. Increasing particle loading improved shielding efficiency for higher energy ranges (40–90 kVp), with predictions extending to 90–120 kVp, demonstrating their suitability for composites that comply with ASTM standards for radiation attenuation gloves. In addition, the composite sheets displayed contact-active antimicrobial properties, rendering them appealing for various healthcare applications. Given the availability of materials and the feasibility of production, these composites hold significant potential for practical implementation in real-world applications.

A new framework for soft X-ray transient gratings

Abstract The capability to use extreme ultraviolet (EUV) light for generating transient gratings (TGs) has enabled the study of thermoelastic and magnetic dynamics at the nanoscale, in thin solid samples and surfaces, without the need of specially modifying them. However, the current mirror-based setup for generating EUV TG limits both its extension to the soft X-ray photon energy range and the attainment of few femtosecond time-resolution. Here we propose to overcome these limitations with an alternative experimental scheme based on diffractive optical elements that has become feasible with the current technology. In addition, some aspects of the discussed setup may facilitate the implementation of the EUV TG approach at table-top high-harmonic generation sources.

Background discrimination with a Micromegas detector prototype and veto system for BabyIAXO

In this paper we present measurements performed with a Micromegas X-ray detector setup. The detector is a prototype in the context of the BabyIAXO helioscope, which is under construction to search for an emission of the hypothetical axion particle from the Sun. An important component of such a helioscope is a low background X-ray detector with a high efficiency in the 1–10 keV energy range. The goal of the measurement was to study techniques for background discrimination. In addition to common techniques we used a multi-layer veto system designed to tag cosmic-ray induced neutron background. Over an effective time of 52 days, a background level of 8.6 × 10−7 counts keV−1 cm−2 s−1 was reached in a laboratory at above ground level. This is the lowest background level achieved at surface level. In this paper we present the experimental setup, show simulations of the neutron-induced background, and demonstrate the process to identify background signals in the data. Finally, prospects to reach lower background levels down to 10–7 counts keV−1 cm−2 s−1 are discussed.

Ultrahigh frequency primordial gravitational waves beyond the kHz: The case of cosmic strings

We investigate gravitational-wave backgrounds (GWBs) of primordial origin that would manifest only at ultrahigh frequencies, from kilohertz to 100 gigahertz, and leave no signal at LIGO, the Einstein Telescope, the Cosmic Explorer, LISA, or pulsar-timing arrays. We focus on GWBs produced by cosmic strings and make predictions for the GW spectra scanning over high-energy scale (beyond 1010 GeV) particle physics parameters. Signals from local string networks can easily be as large as the big bang nucleosynthesis/cosmic microwave background bounds, with a characteristic strain as high as 10−26 in the 10 kHz band, offering prospects to probe grand unification physics in the 1014–1017 GeV energy range. In comparison, GWB from axionic strings is suppressed (with maximal characteristic strain ∼10−31) due to the early matter era induced by the associated heavy axions. We estimate the needed reach of hypothetical futuristic GW detectors to probe such GWB and, therefore, the corresponding high-energy physics processes. Beyond the information of the symmetry-breaking scale, the high-frequency spectrum encodes the microscopic structure of the strings through the position of the UV cutoffs associated with cusps and kinks, as well as potential information about friction forces on the string. The IR slope, on the other hand, reflects the physics responsible for the decay of the string network. We discuss possible strategies for reconstructing the scalar potential, particularly the scalar self-coupling, from the measurement of the UV cutoff of the GW spectrum. Published by the American Physical Society 2024

Theoretical Studies on γ-Photon/Neutron Shielding Characteristics of RE3+Co-Doped Borate, Phosphate, and Silicate Glass Systems

The Phy-X program software was used to investigate the γ- and neutron shielding properties of trivalent rare earth co-doped borate-, phosphate- and silicate glasses (G1-G10) concerning elemental composition and density. The attenuation coefficients (μ/ρ and μ), half/tenth value layer (HVL and TVL), and mean free path (MFP) were calculated, and each revealed the influence of rare earth including the Pb, Ba, and Bi elements. Energy and compositional dependent effective atomic number (Zeff), effective electron density (Neff), and effective electron conductivity (Ceff) of all the glasses were studied. On the high-density glasses G6, G9, and G10, the HVL and TVL values are projected to be lower than on the other examined glasses. The neutron radiation shielding abilities of the studied glasses were investigated by determining removal cross-section (RCS). The results were compared to those of commercially available materials such as concrete, graphite, water, and Hematite-serpentine concrete. The γ-ray exposure buildup and energy absorption factor values (EBF/EABF) of glass samples were determined in the energy range of 0.015 to 15 MeV.

Coulomb effect on elastic electron scattering by hydrogen atom and hydrogen-like ions in their metastable 2s state in the 511–770 KeV energy range

This paper reports on a study investigating the elastic scattering of hydrogen atoms in their metastable state (2S-2S) when subjected to electron impact, with a focus on the Coulomb effect within an energy range spanning from 511 keV to 770 keV . The analysis employs semi-relativistic wave functions to depict the hydrogen states. The validity of using Darwin wave functions is confirmed by ensuring that the condition Zα << 1 is met, where α represents the structure constant. Both incident and scattered free electrons are described using Dirac spinors. Notably, the semi-relativistic calculations converge with those of the non-relativistic case at low electron velocities. Additionally, in the presence of the Coulomb effect, the electron wave function is approximated by a Dirac function modulated by the confluent hypergeometric function. The paper presents the relativistic differential cross-section (RDCS) as a function of the final scattering angle for various energies of the incident electron, revealing intriguing insights into diffusion probabilities in specific directions. Moreover, the impact of the atomic number Z on the elastic scattering of hydrogen atoms and hydrogen-like ions by electron impact under the influence of the Coulomb effect is thoroughly examined.

Mixed quantum/classical theory (MQCT) approach to the dynamics of molecule-molecule collisions in complex systems.

We developed a general theoretical approach and a user-ready computer code that permit study of the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture of classical and quantum mechanics. The internal ro-vibrational motion of collision partners is treated quantum mechanically using a time-dependent Schrödinger equation that captures many quantum phenomena including state quantization and zero-point energy, propensity and selection rules for state-to-state transitions, quantum symmetry and interference phenomena. A significant numerical speed up is obtained by describing the translational motion of collision partners classically, using the Ehrenfest mean-field trajectory approach. Within this framework a family of approximate methods for collision dynamics is developed. Several benchmark studies for diatomic and triatomic molecules, such as H2O and ND3 collided with He, H2 and D2, show that the results of MQCT are in good agreement with full-quantum calculations in a broad range of energies, especially at high collision energies where they become nearly identical to the full quantum results. Numerical efficiency of the method and massive parallelism of the MQCT code permit us to embrace some of the most complicated collisional systems ever studied, such as C6H6 + He, CH3COOH + He and H2O + H2O. Application of MQCT to the collisions of chiral molecules such as CH3CHCH2O + He, and to molecule-surface collisions is also possible and will be pursued in the future.

Pressure effects on the structural, electronic, elastic, optical, and vibrational properties of YMg intermetallic compounds: a first-principles study

The properties of YMg in B2 structure have been comprehensively analysed using the first-principles plane-wave pseudopotential method. Specifically, the structural, electronic, elastic, vibrational, and optical properties were investigated using the generalized gradient approximation (GGA) method in the context of density functional theory. The Vienna ab initio simulation package (VASP) was utilized for these calculations. The computed lattice parameter (3.803 Å) and bulk modulus (41.33 GPa) are consistent with the earlier data on ambient pressure. The electronic band structure and energy-dependent density of states reveal the metallic nature of the titled compounds. The Born stability requirements confirmed the mechanical stability. The analysis of Pugh’s and Poisson’s ratios and Cauchy’s pressure reveals that YMg is ductile under the pressures in consideration. According to several anisotropy indices, the compound is noticeably anisotropic both in ambient and under pressure. Our investigation includes an analysis of several fundamental mechanical parameters of the material, including the bulk modulus, the pressure derivative of the Zener anisotropy factor, Poisson’s ratio, isotropic shear modulus and Young’s modulus with a particular focus on their dependence on pressure. We have determined that the elastic constants obtained remain mechanically stable, satisfying the Born Stability conditions even at high pressures of up to 60 GPa. To explore the dynamic stability of YMg, we analysed the material’s phonon dispersion curves. The examined compound displays stability under dynamic conditions from 0 GPa to 30 GPa, as evidenced by its positive vibration frequencies. However, this stability is not sustained under higher pressure, as the compound becomes unstable after 30 GPa to 70 GPa. The electronic band structure and density of states diagrams demonstrate YMg’s metallic properties. At atmospheric pressure (0 GPa), the total density of states (TDOS) near the Fermi level is approximately 1.63 states/eV, with pressure application reducing DOS. The dielectric function, refractive index, and energy loss spectra are examined within the 0–20 eV energy range. YMg exhibits its highest absorption between 4 and 11 eV. The peak optical conductivity is observed around 0.78 eV (equivalent to 1589.5409 nm), while the most significant energy loss occurs at 11.90 eV, roughly corresponding to 2.8 Hz in the ultraviolet spectrum. Moreover, we extensively analyzed the material’s phonon thermodynamic and optical properties, providing insights into its behavior under various conditions. The outcomes acquired at zero pressure are generally coherent with the current theoretical values.

Constraining the physical parameters of XTE J1701−462 through NuSTAR observations

Abstract The spectral properties of the transient neutron star low mass X-ray binary XTE J1701−462 were studied using the data obtained from FPMA/B detectors onboard NuSTAR during its second known outburst (2022 September). The physical parameters of the system were derived from the analysis of the data in the 3.0−30.0 keV energy range. The patterns displayed on the hardness-intensity diagram of the three observations closely resembled the banana branch/normal branch, a vertex of horizontal and normal branch of the Z track and a transition from normal branch to flaring branch. Spectral analysis of the source revealed the presence of Fe K emission complex. The source spectra were fitted with a multi-temperature black body ($\mathtt {diskbb}$) component in conjunction with the reflection model ($\mathtt {relxillNS}$). The values of temperature (kTin) and radius (Rin) of the inner accretion disc obtained from the spectral fitting with the model combination - $\mathtt {constant} \times \mathtt {tbabs} (\mathtt {diskbb}$+$\mathtt {relxillNS})$ showed the source to be in its soft spectral state during the observations. The inclination angle (θ) of the source was estimated to be between 19 − 33○ and the inner disc radius (Rin) was found to be 17.4 km. Assuming the case of magnetic truncation of accretion disc, the upper limits for the magnetic dipole moment (μ) and the magnetic field strength (B) at the poles of the neutron star in the system were found to be 5.78 × 1026 G cm3 and 8.23 × 108 G, respectively, for kA = 1.

High-Performance Hard X-Ray Imaging Detector Using Facet-Dependent Bismuth Vanadate.

Bismuth vanadate (BiVO4) exhibits large absorption efficiency for hard X-rays, which endows it with a robust capacity to attenuate X-ray radiation across a broad energy range. The anisotropic properties of BiVO4 allow for the manipulation of their physical and chemical characteristics through crystallographic orientation and exposed facets. In this study, the issue of heavy recombination caused by sluggish electron transport in BiVO4 is successfully addressed by enhancing the abundance of the (040) crystal face ratio using a Co2+ crystal face exposure agent. The facet-dependent modifications exhibit excellent and balanced intrinsic charge transport properties, and finely optimize both the sensitivity and detection limit of BiVO4 X-ray detectors. As a result, ultra-stable BiVO4 metal oxide X-ray detectors demonstrate a high sensitivity of 3164 µC Gyair -1 cm-2 and a low detection limit of 20.76 nGyair s-1 under 110 kVp hard X-rays, establishing a new benchmark for X-ray detectors based on polycrystalline Bi-halides and metal oxides. These findings highlight the significance of crystal orientation in optimizing materials for X-ray detection, setting a new sensitivity record for X-ray detectors based on polycrystalline Bi-halides and metal oxides, which paves the way for the development of advanced, low-dose, and highly stable imaging systems specifically for hard X-rays.

CdTe XG-Cam: A new high-resolution x-ray and gamma-ray camera for studies of the pharmacokinetics of radiopharmaceuticals in small animals.

The recent emergence of targeted radionuclide therapy has increased the demand for imagers capable of visualizing pharmacokinetics in developing radiopharmaceuticals in the preclinical phase. Some radionuclides emit hard x-rays and gamma-rays below 100 keV, in which energy range the performance of conventional NaI scintillators is poor. Multipinhole collimators are also used for small animal imaging with a good spatial resolution but have a limited field of view (FOV). In this study, a new imager with high sensitivity over a wide FOV in the low-energy band ( 100 keV) was developed for the pharmacokineticstudy. We developed an x-ray and gamma-ray camera for high-resolution spectroscopy, named "CdTe XG-Cam," equipped with a cadmium telluride semiconductor detector and a parallel-hole collimator using a metal 3D printer. To evaluate the camera-system performance, phantom measurements with single and dual nuclides ( , , and were performed. The performance for in vivo imaging was evaluated using tumor-bearing mice to which a nuclide ( or administered. We simultaneously obtained information on and , which emit emission lines in the low-energy band with peak energies close to each other (23-26 keV for and 27-31 keV for , and applied an analytical method based on spectral model fitting to determine the individual radioactivities accurately. In the small animal imaging, the distributions of the nuclide in tumors were accurately quantified and time-activity curves in tumors areobtained. The demonstrated capability of our system to perform in vivo imaging suggests that the camera can be used for applications of pharmacokineticsresearch.

First-principles study of Na2AgAsZ6 (Z = F, Cl, Br, I) of structural, elastic, optoelectronic, and transport properties of lead-free halide double perovskites for energy conversion applications

In this article, density functional theory (DFT) is used to investigate the physical aspects of the halide double perovskites Na2AgAsZ6 (Z = F, Cl, Br, I). These substances have a cubic arrangement and are classified under space group Fm3m (225) based on their octahedral and tolerance factors values. All the perovskites are determined to be thermodynamically stable, as indicated by their negative formation energy. These double perovskite materials are semiconductors based on their electronic band structure. The energy band gaps of Na2AgAsF6, Na2AgAsCl6, Na2AgAsBr6, and Na2AgAsI6 were determined to be 2.96 eV, 1.93 eV, 1.28 eV, and 0.68 eV, respectively. We also calculated and examined the optical properties of these substances in the photon energy range of 0–8 eV. Our results indicate that the majority of the absorption occurs in the visible-ultraviolet spectrum, which makes the materials well-suited for solar systems. We employed the BoltzTraP algorithm to compute the thermoelectric properties of the materials and establish their thermoelectric behavior. These materials demonstrated figures of merit values of 0.55, 0.71, 0.74, and 0.75, respectively. Thus, these materials are appropriate for application in photovoltaic and thermoelectric devices.

First-principles study on the structural, elastic, electronic, optical and thermophysical properties of NaNO3 and K-doped NaNO3

The current work illustrates the optical, thermophysical, electronic, elastic, and structural characteristics of pure and K-doped NaNO3 obtained using DFT calculations. Electronic characteristics such as band structure, projected and total density of states of pure and doped NaNO3 are analyzed where the calculated band gaps for pure and K-doped NaNO3 were discovered to be 3.05 eV and 2.90 eV, respectively. The Berry–phase calculations carried out on both systems showed the existence of ferroelectric polarization, where an enhanced spontaneous polarization value of 36 μC/cm2 for K-doped NaNO3, as compared to 20 μC/cm2 for intrinsic NaNO3 is obtained. The thermophysical properties such as bulk modulus (B0), Debye temperature (θ D), and specific heat capacity (Cv) were calculated over a wide temperature range from 0 K to 800 K. The linear optical properties namely the dielectric constant, refractive index, electron energy loss function, absorption and extinction coefficient are calculated in wide energy range from 0 to 30 eV and discussed in detail.