Direct Gap Research Articles

Tuning the Electronic Bandgap of Penta-Graphene from Insulator to Metal Through Functionalization: A First-Principles Calculation.

We performed first-principles density functional theory (DFT) calculations to numerically investigate the electronic band structures of penta-graphene (PG), a novel two-dimensional carbon material with a pentagonal lattice structure, and its chemically functionalized forms. Specifically, we studied hydrogenated PG (h-PG), fluorinated PG (f-PG), and chlorinated PG (Cl-PG). We used the generalized gradient approximation (GGA) and the hybrid Heyd-Scuseria-Ernzerhof (HSE06) exchange-correlation functional in the DFT-based software VASP to capture electronic properties accurately. Our results indicate that hydrogenation and fluorination increased the indirect bandgap of PG from 3.05 eV to 4.97 eV and 4.81 eV, respectively, thereby effectively transforming PG from a semiconductor to an insulator. In contrast, we found that chlorination closed the bandgap, thus indicating the metallic behavior of Cl-PG. These results highlight the feasibility of tuning the electronic properties of PG through functionalization, offering insight into designing new materials for nanoelectronic applications.

Synthesis, structure and characterizations of the first alkali-metal/alkaline-earth-metal oxalatophosphate Na4Mg3(HPO4)4(C2O4)·2H2O

The first alkali-metal/alkaline-earth-metal oxalatophosphate Na4Mg3(HPO4)4(C2O4)·2H2O with monoclinic P21/n space group was successfully synthesized by a conventional solvothermal method. Na4Mg3(HPO4)4(C2O4)·2H2O crystal exhibits a typical three-dimensional structure built by isolated [C2O4] and [HPO4] anionic groups connected by Na and Mg atoms. The HPO42− groups are linked by hydrogen bonds to form an unique one-dimensional zigzag band ∞[HPO4]2-, which exhibits a stable “Mortise-Tenon” structure configuration within the bc plane. Fourier transform infrared (FTIR) spectrum and Raman spectrum confirm the crystal structure of Na4Mg3(HPO4)4(C2O4)·2H2O. UV–visible near infrared (UV–Vis–NIR) diffuse reflectance and band structure calculation indicate that Na4Mg3(HPO4)4(C2O4)·2H2O is an indirect bandgap semiconductor with a bandgap of 4.42 eV. In addition, Na4Mg3(HPO4)4(C2O4)·2H2O shows a moderate birefringence of 0.046 at 550 nm.

First-Principles Study on Strain-Induced Modulation of Electronic Properties in Indium Phosphide.

Indium phosphide (InP) is widely utilized in the fields of electronics and photovoltaics due to its high electron mobility and high photoelectric conversion efficiency. Strain engineering has been extensively employed in semiconductor devices to adjust physical properties and enhance material performance. In the present work, the band structure and electronic effective mass of InP under different strains are investigated by ab initio calculations. The results show that InP consistently exhibits a direct bandgap under different strains. Both uniaxial strain and biaxial tensile strain exhibit linear effects on the change in bandgap values. However, the bandgap of InP is significantly influenced by uniaxial compressive strain and biaxial tensile strain, respectively. The study of the InP bandgap under different hydrostatic pressures reveals that InP becomes metallic when the pressure is less than -7 GPa. Furthermore, strain also leads to changes in effective mass and the anisotropy of electron mobility. The studies of electronic properties under different strain types are of great significance for broadening the application of InP devices.

Molecular Dynamic Simulation of Primary Damage with Electronic Stopping in Indium Phosphide.

Indium phosphide (InP) is an excellent material used in space electronic devices due to its direct band gap, high electron mobility, and high radiation resistance. Displacement damage in InP, such as vacancies, interstitials, and clusters, induced by cosmic particles can lead to the serious degradation of InP devices. In this work, the analytical bond order potential of InP is modified with the short-range repulsive potential, and the hybrid potential is verified for its reliability to simulate the atomic cascade collisions. By using molecular dynamics simulations with the modified potential, the primary damage defects evolution of InP caused by 1-10 keV primary knock-on atoms (PKAs) are studied. The effects of electronic energy loss are also considered in our research. The results show that the addition of electronic stopping loss reduces the number of point defects and weakens the damage regions. The reduction rates of point defects caused by electronic energy loss at the stable state are 32.2% and 27.4% for 10 keV In-PKA and P-PKA, respectively. In addition, the effects of electronic energy loss can lead to an extreme decline in the number of medium clusters, cause large clusters to vanish, and make the small clusters dominant damage products in InP. These findings are helpful to explain the radiation-induced damage mechanism of InP and expand the application of InP devices.

Investigation of Optical and Dielectric properties of Mg(ClO4)2 based PVC+ZnO Nanocomposite Polymer Electrolytes

Nanocompistie polymer electrolytes of PVC+ZnO+Mg(ClO4)2 were synthesized by solution casting and studied using UV-visible spectroscopy and AC conductivity. The electrolytes had varying amounts of Mg(ClO4)2. Based on the findings of the UV visible spectroscopy, the sample with x=50 wt.% Mg(ClO4)2 had the best direct and indirect band gap values, suggesting that the interaction between the polymer, ZnO nanofiller, and Mg(ClO4)2 salt improved its optical properties. In terms of dielectric constant and ion dissociation, the sample with x=75 wt.% Mg(ClO4)2 performed the best out of all of the samples tested. polymer electrolyte with frequency- dependently high dielectric constant values is perfect for cutting-edge applications. Key words: polymer electrolyte, solution casting, UV -visible spectroscopy, AC conductivity, dielectric constant.

Investigation of the behaviour of tunable chalcogenide-Bismuth based perovskite BiTl (SxSe1-x)3(X = 0, 0.33, 0.67, 1): first principles calculations

Density functional theory (DFT) driven by the quantum ESPRESSO code was used in this study to investigate the structural, opto-electronic, and thermoelectric properties of ternary perovskite chalcogenide compound. This is to examine their possible use in optoelectronics and reducing the dependency on silicon and fossil fuel. The Perovskite compounds crystalize in the cubic phase with a space group Pm-3m. The volume versus energy is fitted by the Birch-Murnaghan equation of state which yielded the equilibrium lattice constant of 8.353, 8.488, 8.629 and 8.806, bulk modulus of 255.8, 242.7, 233.5 and 222.4, for BiTlS3 , BiTlS2 Se1 , BiTlS1 Se2 and BiTlSe3 . Indirect band gaps of 2.6 eV, 2.7 eV, 2.9 eV, and 3.2 eV were obtained for BiTlS3 , BiTlS2 Se1 , BiTlS1 Se2 and BiTlSe3 compounds, respectively. Also, increment in the energy from 0 eV to 10 eV resulted in optical properties fluctuation within 0 cm-1 to 1.5 × 109 cm-1 for absorption coefficient in the compounds. However, a variation from 10 eV to 20 eV moved the absorption coefficient to 4.2 × 109 cm-1 for all the compounds from visible to the UV range. Furthermore, the observed properties show that the value of figure of merit obtained is 0.125 for BiTlS3 , 0.100 for BiTlS2 Se1 , 0.068 for BiTlS1 Se2 and 0.055 for BiTlSe3 at 300 K. By adjusting the chalcogen ratio, BiTlX3 (X = S, Se) possess the tunable band gap in the whole visible light range, which is of great significance for the development of new-type, high-efficient semiconductor material and optoelectronic devices, while the low thermoelectric values predict the compounds use as sensors. The proposed results may pave the way for further investigations into the use of the perovskite compounds for optoelectronic devices.

Research of Silicon and Zinc Oxide

As electronics develops, zinc becomes more and more useful and electronics producers consume more and more silicon because of it is abundant, it has a mature processing technology and it has a high carrier mobility. Those advantages made silicon perfect for integrated circuits. However, in some cases, silicon is no longer the best choice. Despite silicon’s advantages, there are problems for silicon. For example low breakdown voltage, low thermal conductivity and indirect band gap. Although silicon is still the most commonly used semiconductor, another type of semiconductor, zinc oxide starts to become more and more important in electronics. However, the two materials are used differently. This paper aims to provide the various properties of silicon and zinc oxide, and explain the reasons for their applications in electronics. The two materials are indispensable although they have a lot of disadvantages. Engineers must carefully consider the advantages and limitations of each material for specific applications to make optimal material selections.

Impact of Calcium Doping on the Electronic and Optical Characteristics of Strontium Hydride (SrH2): A DFT Study

This study investigates the electronic and optical properties of calcium-doped strontium hydride (SrH2) using first-principles density functional theory (DFT) calculations via the CASTEP code with generalized gradient approximation (GGA). We explore the impact of calcium (Ca) doping on the electronic band structure, density of states (DOS), and optical absorption spectra of SrH2. Our results show that Ca doping significantly alters the electronic properties of SrH2, notably increasing the indirect bandgap from 1.3 eV to 1.6 eV. The DOS analysis reveals new states near the Fermi level, primarily from Ca 3d orbitals. Moreover, the optical absorption spectra display enhanced absorption in the visible range, suggesting the potential for optoelectronic applications. This research highlights the feasibility of tuning the electronic and optical characteristics of SrH2 through Ca doping, thus opening the way for the generation of advanced materials with tailored properties.

Strain-tunable electronic and magnetic properties of two-dimensional CrSBr material

Abstract Two-dimensional (2D) materials, particularly those with intrinsic magnetism, hold promise for next-generation spintronic devices due to their unique electronic and magnetic properties. This study investigates the impact of in-plane uniaxial and biaxial strain on the properties of monolayer CrSBr using density functional theory (DFT) and Monte Carlo (MC) simulations. We demonstrate that strain engineering can effectively modulate the electronic band structure and Curie temperature (Tc) of the CrSBr monolayer. Under uniaxial strains, transitions from indirect to direct bandgaps are observed, enhancing semiconductor characteristics. Importantly, compressive strain along the y-direction significantly increases Tc, potentially approaching room temperature. These findings highlight the role of strain manipulation in tailoring the functionality of 2D magnetic materials, crucial for advancing spintronics and nanoelectronic applications.

Design and simulation of highly efficient CZTS/CZTSSe based thin-film solar cell

Thin-film solar cells are a substitute for more common crystalline silicon solar cells, which consist of thin semiconductor layers. Thin-film materials comprise direct bandgap and can absorb sunlight more efficiently than silicon. In this article, a double-absorber-based thin-film solar cell comprising CZTS/CZTSSe is designed and optimized through numerical simulation. The proposed solar cell structure consists of a transparent window layer made of aluminum-doped zinc oxide, followed by an intrinsic zinc oxide layer, an n-type cadmium sulfide layer, and a p-type combined absorber layer of copper zinc tin sulfide (Cu2ZnSnS4) (CZTS) and copper zinc tin sulfur-selenium alloy (Cu2ZnSn(S,Se4)) (CZTSSe). The structure is further optimized by introducing two interfacial layers between CZTSSe/CZTS and CZTS/CdS. The highest conversion efficiency is achieved by adjusting the thicknesses of the layers, the doping densities in different layers, and the defect densities in the two absorber layers. The optimized model, with a total thickness of 2.01 μm, demonstrates an open-circuit voltage (Voc) of 0.7669 V, a short-circuit current (Jsc) of 48.57740 mA/cm2, a fill factor (FF) of 70.61%, and efficiency (η) of 26.31%. These results suggest that CZTS is a promising candidate for replacing other thin-film photovoltaic materials, such as CdTe. The proposed double-absorber thin-film solar cell optimizes doping concentration, thickness, and defect density to enhance performance metrics and efficiency while utilizing non-toxic materials to promote cost-effective, environmentally friendly energy solutions.

Importance of magnetic shape anisotropy in determining triaxial magnetic anisotropy of ferromagnetic semiconductor CrSCl monolayer

Abstract Magnetic anisotropy (MA) is pivotal for stabilizing long-range magnetic order in two-dimensional (2D) systems against thermal fluctuations. Here, we conduct a comprehensive investigation of the electronic and magnetic properties of CrSCl monolayer using first-principles methods and Monte Carlo (MC) simulations. Our results reveal that CrSCl monolayer exhibit a direct band gap ferromagnetic semiconductor (FMS) with a high Curie temperature (TC, 143 K). Notably, we identify triaxial magnetic anisotropy in this monolayer, characterized by the easy magnetization axis along the y-axis, intermediate axis along the x-axis, and hard axis along the z-axis. This anisotropy arises from a combination of magnetocrystalline anisotropy and shape anisotropy, in which shape anisotropy dominating over weak magnetocrystalline anisotropy. Orbital projection analysis shows that the major contribution of magnetic anisotropy energy comes from the d orbital of Cr atom. These findings provide some insights into the strain response of MA and suggest that studies of other FM monolayers may uncover future contenders for strain-switchable and ultra-compact spintronics devices.

The role of BaTiO3 nanoparticles as photocatalysts in the synthesis and characterization of novel fruit dyes is investigated.

In the present work, the photocatalytic activity against the natural dye extracted from the novel fruits has been studied by the BaTiO3 nanoparticles (NPs) under a ultra-violet (UV) light source. The large concentrations of an essential phenolic agent present in this phytochemical extract superimposed with cloths fibers make strong stain and degrade into another form of toxic, which is excluded from the many textiles industries as the colorful waste waters without recycling and removal of that dye pigments have been investigated using both photodegradation and photoluminescence techniques. The entitled nanoparticles (NPs) were prepared using the soft chemical root-modified solvothermal synthesis combo method and exposure to heat treatment such that the annealing process has been done for different temperatures ranging from 100°C to 250°C. As for as concern the characterization, as a start, structural and morphology studies have been reported here that highly crystalline oriented peaks data using powder x-ray diffraction techniques (PXRD) as well as the surface morphology including the size, shape, and mass distribution using the field emission scanning electron microscopy (FESEM) techniques, which purely belong to rutile tetragonal structure of the crystal system and circular and noncircular flakes like rough surface morphology materials respectively. The lattice dissociation constant 'ε' value of the BaTiO3 NPs has determined to be ~2.71 × 10-3 using the Williamson-Hall (W-H plot) analysis of crystallographic data. In the UV visible spectroscopy findings, since the extreme quantum confinement of BaTiO3 nanoflakes/nanodisc, the optical energy bandgap has been estimated to be a range of 1.98 to 2.67 eV (~2.48 eV) found from the Tauc plot analysis, which contributes to the significantly owing to the enhanced photocatalytic efficiency with excellent performance along exciton formation, superoxide ions, and hydroxyl free radicals generations under UV-vis light irradiation resulting in efficient degradation of typical novel fruit organic dye. Photoluminescence spectra observed at room temperature and low temperature have been observed for the BaTiO3 nanoflakes, which exhibit the blue emission due to the crystalline defects such as the appearance of Ba vacancies leads to the conceivable beginning of p-type conductivity and the origination of free exciton emission reveals the direct bandgap transition nature of nanoflakes. RESEARCH HIGHLIGHTS: According to our findings, 89.71% of the natural syzygium cumin is degraded by photocatalysis reaction. As a plausible mechanism for the destruction of natural dyes under solar light, photocatalytic destruction has been proposed. The reaction between these reactive free radical species leads to high efficiency photodegradation with a short decay time. In addition to water treatment and environmental cleaning applications, the excellent performance of this photocatalyst makes it a promising candidate for other applications. Hence, the synthesized BaTiO3 nanoflakes showcase a highly significant advancement towards the development of a textiles dye recycling method.

Highly oriented as-grown beta-phase bismuth oxide for optical MEMS

AbstractReactive sputtering of bismuth has been used to form highly oriented beta-phase Bi2O3 thin films at 120 °C. Notably, the films consist of nearly vertical ~ 50 nm diameter nano-filaments of highly aligned β phase pure bismuth oxide. The optical characteristics of the films include a direct optical bandgap of 3.95 eV at 300 K and nearly negligible optical absorption in the wavelength range from 500 to 3000 nm. Nanoindentation experiments show that the mechanical characteristics of the films include reduced modulus and hardness values of 90 and 4.5 GPa, respectively. As fabricated, the films exhibit tensile stress which in combination with a relatively high refractive index value in the range of 2.4–2.5 makes the realized Bi2O3 films structurally and optically suitable for fabrication of optical microelectromechanical (MEMS) devices with applications in the visible to mid-infrared wavelength region, such as MEMS-based Fabry–Pérot microspectrometers, which is demonstrated through simulations. Graphical Abstract

Growth of L-asparagine monohydrate organic single crystals: An experimental and DFT computational approach for nonlinear optical applications

Good optical quality of L-asparagine monohydrate (C4H8N2O3.H2O) organic single crystal has been grown by adopting natural slow evaporation process at room temperature from aqueous solutions. The lattice parameters obtained by powder X-ray diffraction data revealed orthorhombic crystal system of the harvested crystal. The morphology and planes of the crystal have been identified. The molecular vibrations and functional groups have been specified by Fourier transform infrared (FTIR) spectroscopy studies. Energy dispersive X-ray (EDX) study has been availed to find out the elements constituting the crystal. Scanning electron microscopy, (SEM), provided the surface morphology of the crystal. The dependence of dielectric properties on frequency and temperature have been investigated and the electronic polarizability (α) has been determined. UV–vis spectral analysis shows that the crystal possesses good optical transmittance in the visible part of the energy spectrum. The optical band gap and the Urbach energy have been determined from lower absorption edge. Third order nonlinear susceptibility χ(3), nonlinear refractive index (n2), and linear susceptibility χ(1) have been calculated by Miller's generalized rule. The first-principle computation of band structure of electrons and the electron density of states have been discussed, which suggest that the crystals possess direct band gap. Density Functional Theory (DFT) with B3LYP function by Gaussian09W software was utilized to calculate HOMO-LUMO energy gap as well as non-linear optical parameters namely, linear polarizability (α), hyperpolarizability (β and γ) and dipole moment (μ) of L-asparagine monohydrate crystal. All the findings prove that L-asparagine monohydrate is a promising NLO crystal.

Impact of oxygen vacancies on the structural, electronic, and optical properties of Cu<i>2</i>O and nitrogen-doped Cu<sub>2</sub>O for optoelectronic applications: a first-principles study

This study utilizes Density Functional Theory (DFT) within the Quantum ESPRESSO framework to explore the effects of oxygen vacancies and nitrogen doping on the electronic structure and optical properties of cuprous oxide (Cu2O). Pristine Cu2O, an intrinsic p-type semiconductor, typically exhibits a direct band gap. Introducing an oxygen vacancy in the absence of a dopant broadens the band structure, leading to both direct and indirect band gap characteristics. In contrast, nitrogen doping transforms the band gap into a direct one, significantly reducing it from 1.97 eV to 1.09 eV, which deviates from previous findings due to potential variations in the initial state of the Cu2O host crystal. Furthermore, spin-polarization effects indicate spin-dependent behaviour within the material. The study also examines the absorption properties of pristine, defective, and nitrogen-doped Cu2O systems using the complex dielectric function. The results show distinct absorption peaks and transitions, with nitrogen-doped Cu2O exhibiting strong absorption in the visible light range, underscoring its potential for solar cell applications.

Structural, electronic and optical properties of CdTiX2 (X = N and P): A first principles density functional theory investigation

In the present paper, we have proposed new ternary materials CdTiN2 and CdTiP2 with body centered tetragonal structure. We have studied the structural, electronic, and optical properties of the proposed compounds with the help of the first principles density functional theory. The calculated electronic band structure shows that these compounds show indirect band gap of 1.089 eV and 0.359 eV for the compounds CdTiN2 and CdTiP2 respectively and hence it is concluded that these compounds are semiconducting nature. The optical properties such as the reflectivity, absorption, refractive index, real and imaginary part of dielectric function, optical conductivity, electronic energy loss function shows that studied compounds CdTiN2 and CdTiP2 may be promising materials for optoelectronic devices and the photoelectric solar cells.

Exploring the Physical Properties of LiBeX (X = Sb, Bi) Compounds via Ab Initio Approach

In the current study, it is aimed to scrutinize the physical properties of LiBeX (X = Sb, Bi) compounds in detail. Density‐functional‐theory‐based WIEN2k and the Vienna Ab initio Simulation Package, employing the generalized gradient approximation of Perdew–Burke–Ernzerhof, Wu–Cohen, and Tran–Blaha‐modified Becke–Johnson (TB‐mBJ) exchange‐correlation schemes, are utilized to better validate the outcomes. The compounds exhibit energetic, lattice dynamic, and mechanical stability. Electronic structure calculations using the TB‐mBJ functional reveal indirect bandgaps of 1.007 eV for LiBeSb and 0.789 eV for LiBeBi compounds, respectively. The partial charge distribution in the highest occupied molecular orbital and the lowest unoccupied molecular orbital discloses maximum charge localization around the X site. The examination of the crystal orbital Hamilton population reveals the strongest BeX bonding interactions among the bonding pairs. The physio‐mechanical properties indicate brittle and mechanically anisotropic behavior of both compounds, with covalent bonding characteristics. The comparative analysis suggests that the TB‐mBJ potential is suitable for bandgap calculations due to its close alignment with experimental results. Additionally, the optimized results for these compounds indicate their potential for use in optoelectronic devices, such as visible to ultraviolet sensors and photovoltaics. The determined properties are consistent with previous theoretical findings.

Tuning the optical absorption and exciton bound states of germanene by chemical functionalization

We present a comprehensive study of buckled honeycomb germanene functionalized with alternately bonded side groups hydroxyl (–H), methyl (–CH3) and trifluoro methyl (–CF3). By means of most modern theoretical and computational methods we determine the atomic geometries versus the functionalizing groups. The quasiparticle excitation effects on the electronic structure are taken into account by means of exchange-correlation treatment within the GW framework. The Bethe–Salpeter equation is solved ab initio to derive optical spectra including excitonic and quasiparticle effects. Band edge excitons are investigated in detail. The binding properties are compared with those resulting from model studies. The functionalization leads to significantly modified band structures compared with pristine germanene. The Dirac bands near the K point are destroyed and direct gaps appear at the \\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\Gamma$$\\end{document} point. Together with the many-body effects, quasiparticle gaps of 2.3, 1.8 or 1.0 eV result for –H, –CH3 and –CF3 functionalization. Totally different absorption spectra are found for in-plane and out-of-plane light polarization. Strongly bound excitons are visible below the quasiparticle band edge with binding energies of about 0.5, 0.4 or 0.3 eV. The nature of these band-gap excitons is investigated via their wave function, the contribution of various interband combinations and the dipole selection rules.

Structural evolution and magnetic, optical, and optoelectronic properties changes in annealed Co0.5Sr0.5Fe2O4 nanoparticles: A comprehensive study

A sample of Co0.5Sr0.5Fe2O4 nanoparticles was synthesized by the coprecipitation technique to explore the effect of annealing on the structure and some physical properties of the produced material. The coprecipitated sample consists of an orthorhombic strontium carbonate phase and the required cubic Co0.5Sr0.5Fe2O4. Annealing at elevated temperatures (900 °C) leads to the formation of cubic and hexagonal phases. This crystal structure was confirmed by X-ray diffraction analysis (XRD). The accuracy of the cation distribution of the cubic phase determined from the Rietveld analysis of XRD patterns is demonstrated by matching the experimental and theoretical lattice constants. There are several noticeable changes in aspects as the annealing temperature goes up. The transmission electron microscopy (TEM) images indicated that heating substantially affects the growth and densification of the smaller nanoparticles. There is a drop in the longitudinal and transverse wave velocities, bulk, rigidity, Young's moduli, Poisson ratio (σ), and Debye temperature (θD) with annealing and grain growth. The saturation magnetization and coercive field are enhanced with annealing. The particle size distribution calculated from TEM is confirmed and supported by the switching field distribution. The indirect optical bandgap energy (Eg) decreased with annealing. The present study concentrated on the thermal treatment impacts on various optical parameters, such as the refractive index and extinction coefficient. The optoelectrical parameters, such as the dielectric constant, dielectric loss, and optical and electrical conductivity, were extensively investigated, giving valuable insights, and their results were interpreted. These findings suggest potential applications in magnetic storage, sensors, and optoelectronics fields.

Cage-Based 3D Tetrahexagonal Boron Nitride Crystal with Excellent Terahertz Light Absorption.

In recent findings, a new classification of 1D and 2D tetrahexagonal boron nitrides (th-BN) consisting of square and hexagonal rings has been documented. These materials exhibit impressive properties such as the tunable band gap, strong optical absorption, suitable sign-tunable Poisson's ratio, and high ideal strength, making them promising for applications in nano- and opto-electronic industries. Stimulated by these studies, we have designed a cage-based three-dimensional tetrahexagonal boron nitride (3D th-B6N6) structure, which demonstrates excellent thermal, dynamic, and mechanical stability, including exceptional cohesive and formation energies of 6.66 and -0.93 eV per atom. Unlike direct band gap 1D and 2D tetrahexagonal boron nitride semiconductors, the proposed 3D tetrahexagonal boron nitride exhibits an insulating nature, with a wide indirect band gap of 6.175 eV at the HSE06 level. Moreover, in contrast to the unequal chemical bonding and ultraviolet optical absorption observed in the 2D th-BN sheet, all B and N atoms form a fully sp3-hybridized bonded 3D th-B6N6 structure, with excellent terahertz light absorption in the range of 0.3-10 THz. Notably, it also exhibits a Debye temperature of 1304.55 K and substantial phonon inelastic scattering. Our study introduces the BN family with novel properties and potential applications.