Electronic Band Structure Calculations Research Articles

Structural, electronic and optical properties of ternary rare-earth based GdPtSb half Heusler compound

We present a density functional theory (DFT) calculation for structural, electronic and optical properties of rare earth based GdPtSb half Heusler (HH) compound by using GGA + U approximation. Our calculated total density of states (DOS) and partial density of states (PDOS) of GdPtSb show that near Fermi energy (EF), the maximum contribution is due to the Gd-5d and Pt-5d states. The electronic band structure calculation shows the half-metallic nature of GdPtSb compound. We found a narrow energy band gap (86 meV) in majority spin, while in minority spin with electronic states of valence band crosses the Fermi level (EF). Optical response of GdPtSb compound is investigated by complex dielectric function, extinction coefficient, absorption coefficient, refractive index and reflectivity. From the best of our literature survey the electronic and optical properties are less explored in theoretical work. Our calculated structural and electronic properties are in agreement with other theoretical and experimental work, while the optical properties of GdPtSb compound are not explored experimentally till date.

Synthesis and characterization of new multinary selenides Sn4In5Sb9Se25 and Sn6.13Pb1.87In5.00Sb10.12Bi2.88Se35

Multinary selenides, Sn4In5Sb9Se25 (1) and Sn6.13Pb1.87In5.00Sb10.12Bi2.88Se35 (2) were synthesized by solid-state sintering reactions. These compounds were initially observed resulting from the exploratory synthesis of multinary selenides in In–Sn–Sb–Se systems. Sn4In5Sb9Se25 crystallizes in a monoclinic lattice with a ​= ​31.820(2) Å, b ​= ​4.0241(3) Å, c ​= ​19.703(2) Å, β ​= ​114.246(5)°, and V ​= ​2300.4(3) Å3; space group C2/m (No. 12); Z ​= ​2. Sn6.13Pb1.87In5.00Sb10.12Bi2.88Se35 crystallizes in a monoclinic lattice with a ​= ​31.6883(5) Å, b ​= ​4.0709(1) Å, c ​= ​26.5406(4) Å, β ​= ​105.710(1)°, and V ​= ​3295.8(2) Å3; C2/m (No. 12); Z ​= ​2. The structures of both compounds are constructed with two building units of NaCl100-type [M2x−42+M43+Se2x+2]∞1 and NaCl111-type [M2y−23+Se3y−3]∞2. The structural anisotropy leads to a columnar or layered shape and strongly preferred orientation along [010] direction upon two compounds. These materials exhibit black color comprising a semiconducting property. Band gaps observed in electrical conductivity measurements are 0.66 ​eV and 0.62 ​eV for compound 1 and 2, respectively. UV–vis–NIR spectroscopy and the electronic band structure calculations at the density functional theory (DFT) level indicate the results of the semiconducting behaviors. Measurements of Seebeck coefficient indicates p-type semiconductors for both compounds.

Synthesis and Characterization of Novel Nanoparticles of Lithium Aluminum Iodate LiAl(IO3)4, and DFT Calculations of the Crystal Structure and Physical Properties.

Here we report on the non-hydrothermal aqueous synthesis and characterization of nanocrystalline lithium aluminum iodate, LiAl(IO3)4. Morphological and compositional analyses were carried out by using scanning electron microscopy (SEM) and energy-dispersive X-ray measurements (EDX). The optical and vibrational properties of LiAl(IO3)4 have been studied by UV-Vis and IR spectroscopy. LiAl(IO3)4 is found to crystallize in the non-centrosymmetric, monoclinic P21 space group, contrary to what was reported previously. Theoretical simulations and Rietveld refinements of crystal structure support this finding, together with the relatively high Second Harmonic Generation (SGH) response that was observed. Electronic band structure calculations show that LiAl(IO3)4 crystal has an indirect band gap eV, in agreement with the experimental optical band gap eV. The complex relative permittivity and the refraction index of LiAl(IO3)4 have also been calculated as a function of energy, as well as its elastic constants and mechanical parameters. LiAl(IO3)4 is found to be a very compressible and ductile material. Our findings imply that LiAl(IO3)4 is a promising material for optoelectronic and non -linear optical applications.

A new iron-phosphate compound (Fe7P11O38) obtained by pyrophosphate stoichiometric glass devitrification

Iron phosphates are a wide group of compounds that possess versatile applications. Their properties are strongly dependent on the role and position of iron in their structure. Iron, because of its chemical character, is able to easily change its redox state and accommodate different chemical surroundings. Thus, iron-phosphate crystallography is relatively complex. In addition, the compounds possess intriguing magnetic and electric properties. In this paper, we present crystal structure properties of a newly developed iron-phosphate compound that was obtained by devitrification from iron-phosphate glass of pyrophosphate stoichiometry. Based on X-ray diffraction (XRD) studies, the new compound (Fe7P11O38) was shown to adopt the hexagonal space group P63 (No. 173) in which iron is present as Fe3+ in two inequivalent octahedral and one tetrahedral positions. The results were confirmed by Raman and Mössbauer spectroscopies, and appropriate band positions, as well as hyperfine interaction parameters, are assigned and discussed. The magnetic and electric properties of the compound were predicted by ab initio simulations. It was observed that iron magnetic moments are coupled antiferromagnetically and that the total magnetic moment of the unit cell has an integer value of 2 µB. Electronic band structure calculations showed that the material has half-metallic properties.

Physical Properties Investigations of Ternary-Layered Carbides M2PbC (M = Ti, Zr and Hf): First-Principles Calculations

We investigated structure optimization, mechanical stability, electronic and bonding properties of the nanolaminate compounds Ti2PbC, Zr2PbC, and Hf2PbC using the first-principles calculations. These structures display nanolaminated edifices where MC layers are interleaved with Pb. The calculation of formation energies, elastic moduli and phonons reveal that all MAX phase systems are exothermic, and are intrinsically and dynamically stable at zero and under pressure. The mechanical and thermal properties are reported with fundamental insights. Results of bulk modulus and shear modulus show that the investigated compounds display a remarkable hardness. The elastic constants C11 and C33 rise more quickly with an increase in pressure than that of other elastic constants. Electronic and bonding properties are investigated through the calculation of electronic band structure, density of states, and charge densities.

NbReSi: A noncentrosymetric superconductor with large upper critical field

We report the discovery of superconductivity in noncentrosymmetric NbReSi, which crystallizes in a hexagonal ZrNiAl-type crystal structure with space group $P\bar{6}2m$ (No.~189). Bulk superconductivity, with $T_c$ = 6.5 K was characterized via electrical-resistivity, magnetization, and heat-capacity measurements. The low-temperature electronic specific heat suggests a fully gapped superconducting state in NbReSi, while a large upper critical field of $\mu_0H_\mathrm{c2}(0)$ $\sim$ 12.6 T is obtained, which is comparable to the weak-coupling Pauli limit. The electronic band-structure calculations show that the density of states at the Fermi level are dominated by Re and Nb $d$-orbitals, with a sizeable band splitting induced by the antisymmetric spin-orbit coupling. NbReSi represents another candidate material for revealing the puzzle of time-reversal symmetry breaking observed in some Re-based superconductors and its relation to the lack of inversion symmetry.

Non-centrosymmetric superconductor Th_4Be_{{33}}Pt_{{16}} and heavy-fermion U_4Be_{{33}}Pt_{{16}} cage compounds

Unconventional superconductivity in non-centrosymmetric superconductors has attracted a considerable amount of attention. While several lanthanide-based materials have been reported previously, the number of actinide-based systems remains small. In this work, we present the discovery of a novel cubic complex non-centrosymmetric superconductor {text {Th}}_4{text {Be}}_{{33}}{text {Pt}}_{{16}} (I{bar{4}}3d space group). This intermetallic cage compound displays superconductivity below T_{text {c}} = 0.90 pm 0.04 K, as evidenced by specific heat and resistivity data. {text {Th}}_4{text {Be}}_{{33}}{text {Pt}}_{{16}} is a type-II superconductor, which has an upper critical field {text {H}}_{{text {c}}2} = 0.27 T and a moderate Sommerfeld coefficient gamma _{text {n}} = 16.3 pm 0.8 mJ {text {mol}}^{-1}_{text {Th}} {text {K}}^{-2}. A non-zero density of states at the Fermi level is evident from metallic behavior in the normal state, as well as from electronic band structure calculations. The isostructural {text {U}}_4{text {Be}}_{{33}}{text {Pt}}_{{16}} compound is a paramagnet with a moderately enhanced electronic mass, as indicated by the electronic specific heat coefficient gamma _{text {n}} = 200 mJ {text {mol}}^{-1}_{text {U}} {text {K}}^{-2} and Kadowaki–Woods ratio A/gamma ^2 = 1.1 times 10^{-5} upmu Omega cm {text {K}}^2{text {mol}}_{text {U}}^2 (mJ)^{-2}. Both {text {Th}}_4{text {Be}}_{{33}}{text {Pt}}_{{16}} and {text {U}}_4{text {Be}}_{{33}}{text {Pt}}_{{16}} are crystallographically complex, each hosting 212 atoms per unit cell.

Sc3Ir4Si13+x and Sc4Ir7Ge6 – the perovskite-related crystal structures

Abstract The crystal structure of Sc3Ir4Si13+x (x = 0.22) [space group P m 3 ‾ n $Pm\bar{3}n$ , a = 8.4651(1) Å] is found to be a new disordered variant of the primitive cubic Yb3Rh4Sn13 Remeika prototype. The silicide is stable in the narrow temperature range of 1283–1397 °C and reveals metallic properties. The crystal structure of Sc4Ir7Ge6 [U4Re7Si6 type, space group I m 3 ‾ m $Im\bar{3}m$ , a = 8.1397(8) Å] is refined for the first time. The electronic band structure calculations reveal that the properties of this germanide can be explained based on the free electron gas model. Both compounds reveal close structural relationships to the simple perovskite structure.

Antiperovskite Superconductor LaPd3P with Noncentrosymmetric Cubic Structure.

Antiperovskites are a promising candidate structure for the exploration of new materials. We discovered an antiperovskite phosphide, LaPd3P, following our recent synthesis of APd3P (A = Ca, Sr, Ba). While APd3P and (Ca,Sr)Pd3P were found to be tetragonal or orthorhombic systems, LaPd3P is a new prototype cubic system (a = 9.0317(1) Å) with a noncentrosymmetric space group (I4̅3m). LaPd3P exhibited superconductivity with a transition temperature (Tc) of 0.28 K. The upper critical field, Debye temperature, and Sommerfeld constant (γ) were determined to be 0.305(8) kOe, 267(1) K, and 6.06(4) mJ mol-1 K-2 f.u.-1, respectively. We performed first-principles electronic band structure calculations for LaPd3P and compared the theoretical and experimental results. The calculated Sommerfeld constant (2.24 mJ mol-1 K-2 f.u.-1) was much smaller than the experimental value of γ because the Fermi energy (EF) was located slightly below the density of states (DOS) pseudogap. This difference was explained by the increase in the DOS at EF due to the approximately 5 atom % La deficiency (hole doping) in the sample. The observed Tc value was much lower than that estimated using the Bardeen-Cooper-Schrieffer equation. To explain the discrepancy, we examined the possibility of an unconventional superconductivity in LaPd3P arising from the lack of space inversion symmetry.

A novel rare-earth luminescent coordination polymer showing potential semiconductor characteristic constructed by anthracene-based dicarboxylic acid ligand (H2L)

• A new member of rare-earth coordination polymer based on H 2 L was successfully synthesized using a solvothermal method. • The crystal structure, morphology feature and thermostability of the obtained La-CP were systematically characterized and analyzed by a series of measurement techniques. • La-CP exhibited a yellow fluorescence emission band with a QY of 1.81%. • Its semiconductor characteristic was confirmed by the optical band gaps from DRS data as well as the electronic structure calculation. In this study, one new rare-earth lanthanum(Ⅲ) metal-organic coordination polymer {[La(L) 1.5 (H 2 O)(DMF)]∙DMF} n (H 2 L = 4,4’-(diethynylanthracene-9,10-diyl) dibenzoic acid) labeled as La-CP was successfully constructed via a solvothermal process. Structure analysis of the obtained La-CP revealed that it crystallized in the triclinic space group P -1, in which each La 3+ ion was coordinated to eight oxygen atoms to form a distorted square antiprism geometry. It was important to observe π-π stacking between adjacent ligand moieties of La-CP with face-to-face distances of 3.385 and 3.447 Å, endowing charge carriers with the possibility of through-space transport. The optical band gap of 2.23 eV evaluated from the UV-vis diffuse reflectance spectrum, coupled with electronic band structure calculation, provided reliable evidence of its potential semiconductor characteristic. In addition, La-CP exhibited a yellow fluorescence emission and a comparable quantum yield of 1.81% to that of free ligand H 2 L in terms of its optical properties. This work not only expands the list of rare-earth lanthanide coordination polymers but also offers useful guidance for materials design and related properties modulation of coordination polymers to some extent.

An investigation of vacancy defects on electronic and magnetic properties of TlN nanosheet: By density function calculation

Infrared photodetectors have gained attention because of its high penetration depth of IR light. Narrow band gap semiconductors can function as photoactive materials in IR photodetector applications. Herein, a the TlN nanosheet is proposed because the TlN nanosheet has narrow band gap and the TlN nanosheet with vacancy defect is a good candidate for spintronic applications. Under the generalized gradient approximation (GGA), the vacancy defects on electronic and magnetic properties of semiconductor the TlN (thallium nitride) nanosheet have been investigated by full potential linearized augmented plane wave method (FP-LAPW) within the density function theory (DFT) implemented by the Wien2k code. The electronic band structure calculations indicate that Tl atom vacancy (VTl), N atom vacancy (VN) in the 2D TlN nanosheet leads to p-type and n-type conductivity, respectively. And mixed Tl and N atoms (VTl&N) vacancies maintain the overall neutral charge in the solid. We found that the vacancies in the TlN nanosheet induce spin polarized states in the band gap, and VTl-defect, VN-defect and VTl&N-defect induce local magnetic moments of 3.0μB, 0.3μB and 3.8μB, respectively.

Photoemission study of pristine and Ni-doped SrTiO3 thin films

We combined photoelectron spectroscopy with first-principles calculations to investigate electronic properties of ${\mathrm{SrTiO}}_{3}$ doped with Ni impurities. High-quality epitaxial pristine ${\mathrm{SrTiO}}_{3}$ and ${\mathrm{SrTiO}}_{3}$:${\mathrm{Ni}}_{x}$ films with $x=0.06$ and 0.12 were prepared by pulsed laser deposition. Electronic band structure calculations for the ground state, as well as one-step model photoemission calculations, which were obtained by means of the Korringa-Kohn-Rostoker Green's function method, predict the formation of localized $3d$-impurity bands in the band gap of ${\mathrm{SrTiO}}_{3}$ close to the valence band maxima. The measured valence bands at the resonance Ni $2p$ excitation and band dispersion confirm these findings.

Ternary Transition Metal Chalcogenide Nb2Pd3Se8: A New Candidate of 1D Van der Waals Materials for Field‐Effect Transistors

AbstractIn this work, high‐quality 1D van der Waals (vdW) Nb2Pd3Se8 is synthesized, showing an excellent scalability from bulk to single‐ribbon due to weakly bonded repeating unit ribbons. The calculation of electronic band structures confirmed that this novel Nb2Pd3Se8 is a semiconducting material, displaying indirect‐to‐direct bandgap transition with decreasing the number of unit‐ribbons from bulk to single. Field effect transistors (FETs) fabricated on the mechanically exfoliated Nb2Pd3Se8 nanowires exhibit n‐type transport characteristics at room temperature, resulting in the values for the electron mobility and Ion/Ioff ratio of 31 cm2 V−1 s−1 and ≈104, respectively. Through transport measurements at various temperatures from room temperature down to 90 K, it is confirmed that Nb2Pd3Se8 FETs can achieve negligible Schottky barrier height (SBH) for the Au contacts at the temperature range, displaying clear ohmic contact characteristics. Furthermore, top‐gated FETs fabricated with the Al2O3 dielectric layer are studied simultaneously with back‐gated FETs.

Structural, Mechanical, Electronic and Optical Properties of KNaY (Y = S, Se and Te) as Ferroelectric Compounds

The purpose of this work is an exploration of new materials which show ferroelectric behavior. We have analyzed the structural, mechanical, electronic, and optical properties of ternary inter-alkali chalcogenide compounds KNaY (Y = S, Se and Te) using the first principal calculations. The atomic positions and structural parameters are in agreement with other studies. The elastic parameters designate that these compounds have a fragile behavior on the other hand. The electronic band structure calculations suggest that these compounds are semiconductors with a direct energy band gap and anionic character, in agreement with literature data. The optical properties show that these compounds can be a good candidate for optoelectronic devices.

Computational study of the structural, elastic, electronic and thermoelectric properties of the orthorhombic perovskite CaIrO3 compound

The first principles analysis of structural, elastic, electronic and thermoelectric properties of Calcium Iridium perovskite CaIrO3 compound have been reported. We made our calculations within the full-potential linearized augmented plane wave (FP-LAPW) method, based on Density Functional Theory (DFT) within GGA-PBEsol and GGA-PBEsol with the co-operative effect of spin–orbit coupling correction for exchange-correlation potentials. The calculated structural properties, namely the equilibrium lattice parameters and cell volume, are in good agreement with available experimental data. All single crystal elastic constants are computed, from which values of shear, bulk, Young's modulus and Poisson's ratio for CaIrO3 are calculated using Voigt and Hill approximations. It's found that CaIrO3 compound is ductile and has greater anisotropy in (100) plane. The electronic transport properties at room temperature are obtained via Boltzman transport theory, the Hall coefficient exhibited a sign change as a function of temperature, indicates that the perovskite CaIrO3 is semimetal. Therefore, CaIrO3 is n-type material. The electronic band structure calculations indicate the presence of Dirac point around the Fermi level between the directions (Y-Γ).

Optical phonon mode assisted thermal conductivity in p-type ZrIrSb half-Heusler alloy: a combined experimental and computational study

Half-Heusler (HH) alloys with an 18 valence electron count have attracted significant interest in the area of research related to thermoelectrics (TEs). Understanding the novel transport properties exhibited by these systems with semiconducting ground state is an important focus area in this field. The large thermal conductivity shown by most of the HH alloys poses a major hurdle to improving the figure of merit (ZT). In addition, understanding the mechanism of thermal conduction in heavy-constituent HH alloys is an interesting aspect. Here, we have investigated the high-temperature TE properties of ZrIrSb through experimental studies, phonon dispersion and electronic band structure calculations. ZrIrSb is found to exhibit a substantially lower magnitude of resistivity and Seebeck coefficient near room temperature due to the existence of anti-site disorder between Ir/Sb and vacant sites. Interestingly, in ZrIrSb, lattice thermal conductivity is governed by a coupling between the acoustic and low-frequency optical phonon modes, which originates due to heavier Ir/Sb atoms. This coupling leads to an enhancement in the Umklapp processes due to the optical phonon excitations near the zone boundary, resulting in a lower magnitude of κ L. Our studies point to the fact that the simultaneous existence of two heavy mass elements within a simple unit cell can substantially decrease the lattice degrees of freedom.

Nature of electronic topological transition and superconductivity in bismuth under high pressure from ab initio random structure searching

We have predicted the hexagonal close-packed (hcp) structure of bismuth (Bi) using ab initio random structure searching (AIRSS) at extreme conditions. The calculation, which included spin–orbit coupling, shows that the hcp structure is thermodynamically and dynamically stable at high pressure. The electronic band structure calculations suggest the downshifting of the flat band through compression due to Lifshitz transitions. The Fermi surface shape of hcp Bi produces the metallicity in this material. The electron localization function reveals a weak bonding of Bi. The solutions of electronic topological transition and a soft-mode of phonon dispersion provide the possibility for prediction and reduction of the superconducting transition temperature.

Low thermal conductivity and semimetallic behavior in some TiNiSi structure-type compounds

Motivated by recent advances in half-Heusler based thermoelectric materials, we investigated the phase stability and thermoelectric properties of compounds ZrNiSi, ZrNiGe, HfNiSi, NbCoSi, and ZrNiSb, some of which were recently reported in literature as promising half-Heuslers for thermoelectric applications using the first-principles density functional theory based calculations. Here, we show that all the named compounds actually crystallize with the orthorhombic TiNiSi structure type, which remains stable above room temperature up to at least 1100 K. In ZrNiSb, $5%$ excess Zr is required to obtain the pure orthorhombic phase. Our first-principles electronic band structure calculations reveal that they are semimetals. In ZrNiSi, ZrNiGe, and HfNiSi, the Fermi surface consists of small electron and hole pockets with electrons as the majority charge carriers. In NbCoSi and ZrNiSb, the majority carriers are holes. A pseudogaplike feature is observed in the electronic density of states with Fermi energy (${E}_{F}$) located either slightly below (ZrNiSi, ZrNiGe, and HfNiSi) or above the pseudogap (NbCoSi). In ZrNiSb no pseudogap is observed; however, the density of states at ${E}_{F}$ is still small. The electrical conductivity ($\ensuremath{\sigma}$) near room temperature is of the order of ${10}^{3}\phantom{\rule{4pt}{0ex}}\mathrm{S}\phantom{\rule{0.16em}{0ex}}{\mathrm{cm}}^{\ensuremath{-}1}$, which is intermediate between that of the degenerate semiconductors and metallic alloys. Near room temperature the thermopower is negative for $\mathrm{ZrNi}X$ ($X$ = Si, Ge) and HfNiSi, and positive for NbCoSi and ZrNiSb as predicted theoretically. The average value of Seebeck coefficient is small, of the order of $10\phantom{\rule{4pt}{0ex}}\ensuremath{\mu}\mathrm{V}\phantom{\rule{0.16em}{0ex}}{\mathrm{K}}^{\ensuremath{-}1}$. Despite reasonably high electrical conductivity, the thermal conductivity ($\ensuremath{\kappa}$) of these compounds is found to be generally low ($<15\phantom{\rule{4pt}{0ex}}\mathrm{W}\phantom{\rule{0.16em}{0ex}}{\mathrm{m}}^{\ensuremath{-}1}\phantom{\rule{0.16em}{0ex}}{\mathrm{K}}^{\ensuremath{-}1}$ near $300\phantom{\rule{4pt}{0ex}}\mathrm{K}$). In ${\mathrm{Zr}}_{1.05}\mathrm{Ni}\mathrm{Sb}$, which has the highest electrical conductivity ($\ensuremath{\approx}4000\phantom{\rule{4pt}{0ex}}\mathrm{S}\phantom{\rule{0.16em}{0ex}}{\mathrm{cm}}^{\ensuremath{-}1}$), $\ensuremath{\kappa}$ is as low as $\ensuremath{\approx}4\phantom{\rule{4pt}{0ex}}\mathrm{W}\phantom{\rule{0.16em}{0ex}}{\mathrm{m}}^{\ensuremath{-}1}\phantom{\rule{0.16em}{0ex}}{\mathrm{K}}^{\ensuremath{-}1}$ at $300\phantom{\rule{4pt}{0ex}}\mathrm{K}$, of which almost 70% is estimated to be due to the electronic contribution resulting in a lattice contribution which is $<1\phantom{\rule{4pt}{0ex}}\mathrm{W}\phantom{\rule{0.16em}{0ex}}{\mathrm{m}}^{\ensuremath{-}1}\phantom{\rule{0.16em}{0ex}}{\mathrm{K}}^{\ensuremath{-}1}$. This uncommon combination of high electrical conductivity and low thermal conductivity is interesting and invites further attention.

Ta2 Ni3 Se8 : 1D van der Waals Material with Ambipolar Behavior.

In this study, high-purity and centimeter-scale bulk Ta2 Ni3 Se8 crystals are obtained by controlling the growth temperature and stoichiometric ratio between tantalum, nickel, and selenium. It is demonstrated that the bulk Ta2 Ni3 Se8 crystals could be effectively exfoliated into a few chain-scale nanowires through simple mechanical exfoliation and liquid-phase exfoliation. Also, the calculation of electronic band structures confirms that Ta2 Ni3 Se8 is a semiconducting material with a small bandgap. A field-effect transistor is successfully fabricated on the mechanically exfoliated Ta2 Ni3 Se8 nanowires. Transport measurements at room temperature reveal that Ta2 Ni3 Se8 nanowires exhibit ambipolar semiconducting behavior with maximum mobilities of 20.3 and 3.52 cm2 V-1 s-1 for electrons and holes, respectively. The temperature-dependent transport measurement (from 90 to 295 K) confirms the carrier transport mechanism of Ta2 Ni3 Se8 nanowires. Based on these characteristics, the obtained 1D vdW material is expected to be a potential candidate for additional 1D materials as channel materials.

A comprehensive study of the thermophysical and optoelectronic properties of Nb2P5 via ab-initio technique

Binary metallic phosphide, Nb2P5, belongs to important class of materials from the stand point of engineering applications. Quite surprisingly, a large number of physical properties of Nb2P5, including elastic properties and their anisotropy, acoustic, thermophysical, bonding characteristics, and optoelectronic properties have not been investigated in any detail yet. In the present work we have explored all these properties extensively for the first time employing density functional theory based first-principles calculations. Nb2P5 is found to be a mechanically stable, elastically anisotropic compound with weak brittle character. The bondings among the atoms are dominated by covalent and ionic contributions with small signature of metallic feature. The compound possesses high level of machinability. Nb2P5 is a moderately hard compound. Electronic band structure calculations reveal metallic conduction with a large electronic density of states at the Fermi level. Calculated values of different thermal properties indicate that Nb2P5 has the potential to be used as a thermal barrier coating material. The energy dependent optical parameters show close agreement with the underlying electronic band structure. The optical absorption and reflectivity spectra and the static index of refraction of Nb2P5 disclose that the compound has potential to be used in optoelectronic applications. Unlike notable anisotropy in elastic and mechanical properties, the optical constants spectra are found to be largely isotropic.