Pugh Ratio Research Articles

Structural and thermal properties of H6Ta2O17

The structural, electronic, mechanical, and thermal properties of H6Ta2O17 are studied using density functional theory. The Helmholtz free energy is computed for various symmetry constraints on the H6Ta2O17 structure during lattice structure optimization and atomic configuration relax- ation. The Helmholtz free energies calculated from Γ-point phonon frequencies demonstrate a pref- erence for slightly lowered symmetry, preferring triclinic symmetry rather than the experimentally determined orthorhombic symmetry. Elastic constants are obtained for the symmetry-enforced (i.e., orthorhombic) structure and are used to calculate the structure’s mechanical and thermal properties including its bulk, shear, and Young’s moduli, Poisson ratio, Pugh ratio, longitudinal and shear sound velocities, and Debye temperature. Using the Born criteria, the symmetry-enforced structure is shown to be mechanically stable. The electronic band structure for H6Ta2O17 is pre- sented and found to exhibit a large indirect band gap.

An atomistic modeling study of high-throughput RVO3(R=La, Nd) perovskites for efficient solar energy conversion materials

For the first time, density functional theory-based first-principles calculations are used to study oxide perovskites RVO3(R=La,Nd) under pressure. Structural parameters match experimental and theoretical data. The d orbital significantly contributes to the density of states (DOS) near EF for all phases. At 0 GPa, the La, V, and O PDOS at EF are ∼0.27, ∼2.18, and ∼0.44 states/eV/f.u. With increasing pressure, reflectivity and absorption spectra shift to higher energy regions. Reflectivity is nearly flat and significant for both compounds between ∼4 eV and ∼12 eV of photon energy, showing that RVO3(R=La,Nd) can be used as a UV radiation reflector. Pressure stiffens RVO3(R=La,Nd) as elastic moduli increase. Pugh's ratio, Poisson's ratio, and Cauchy's pressure show that both compounds are ductile under pressure. With laser irradiation, both materials could be ultrahigh-density optical data storage devices due to their refractive index.

Structural, mechanical, and electronic properties of Ni-Co-based layered transition metal oxide LiNixCo1-xO2 for Li-ion batteries from first principles.

The structural, mechanical, and electronic properties of Ni-Co-based layered transition oxide LiNixCo1-xO2 (x = 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, and 0.9) (LNCO) have been investigated using the first-principles method. The results show that the effect of Ni/Co mixing on the structural property is slight. For the case of the mechanical property, the elastic constant, elastic modulus, such as Young's modulus (Y), Poisson's ratio (v), Pugh's ratio (B/G), and Cauchy pressure (C') of LNCO have been carefully analyzed based on the strain-energy method. The results demonstrate that the mechanical strength of LNCO materials is weaker than that of pure LiCoO2 (LCO) and LiNiO2 (LNO). However, the B/G ratio and Poisson's ratio of LNCO are greater than that of the pure LCO and LNO, which means that Ni/Co mixing can improve the ductility of pure LCO and LNO. In addition, Cauchy pressure and anisotropy are also discussed, and as cathode materials, LNCO still exhibits good electrical conductivity. Our results provide a feasible way to realize mechanical property modulation by Ni-Co-based layered transition metal oxides LCO. Furthermore, our study is also helpful to reveal the formation mechanism of intra-lattice microcracks in electrode materials.

Effect of doping IVB, VB and VIB elements on structure, stability, elastic and electronic properties of the O and B2 of Ti2AlNb intermetallic: A first principles study

The intermetallic stability, structural, and elastic properties of the B2 and the O intermetallic of Ti2AlNb intermetallic doped with IVB, VB, and VIB elements of the periodic table are studied using density functional theory. The energy of formation and calculated elastic constants reveal that all the doped intermetallics are thermodynamically and mechanically stable. The derived elastic moduli and Pugh's ratio confirm that doping with quaternary elements can enhance the mechanical properties and ductility of the Ti2AlNb intermetallic in both the B2 and the O intermetallic. Further, elements that enhance the ductility and hardness in the O intermetallic, decrease the same in the B2 intermetallic. Among all the systems, Mo and W provide the most enhancement in B, G, and E values in both the B2 and O intermetallic. Ductility of the B2 intermetallic is most enhanced by Ti and Nb while of the O intermetallic by Cr and Mo. All the dopants increase the melting point where W provides the most enhancement. Poisson's ratio, hardness, and Cauchy pressures are further investigated. The electronic density of states indicates that dopants induce redistribution of charge due to new bond formations resulting to a significant change in intermetallic stability and mechanical properties.

Investigating the electronic, elastic, mechanical, anisotropic, and optical aspects of Sc2RuZ (Z: Al, Ga, and In) full Heusler alloys from the first principles

The electronic, elastic, mechanical, and optical features of the Sc2RuZ (Z: Al, Ga, and In) L21 type full Heusler alloys have been investigated via first principles for the first time. The electronic, elastic, and optical properties were calculated within generalized gradient approximation (GGA) based on Perdew–Burke–Ernzerhof (PBE) exchange-correlation. The electronic band structure of all alloys shows metallic properties with overlapping valence and conduction bands. Moreover, the calculated elastic constants have proved the mechanical stability of all alloys. The simulated results of bulk, shear, and Young's moduli have displayed a diminishing in Sc2RuGa → Sc2RuAl → Sc2RuIn order. The calculated Pugh's ratios prove the ductile characteristics of all alloys, which also have clear elastic anisotropy. The optical properties, namely the dielectric function, conductivity, refractivity, reflectivity, loss function, and absorption have also been calculated and explained in detail.

Structural, Electronic Properties, and Relative Stability Studies of Low-Energy Indium Oxide Polytypes Using First-Principles Calculations.

Materials made of indium oxide (In2O3) are now being used as a potential component of the next generation of computers and communication devices. Density functional theory is used to analyze the physical, electrical, and thermodynamical features of 12 low-energy bulk In2O3 polytypes. The cubic structure In2O3 is majorly used for many of the In2O3-based transparent conducting oxides. The objective of this study is to explore other new stable In2O3 polytypes that may exist. The structural properties and stability studies are performed using the Vienna ab initio simulation package code. All the In2O3 polytypes have semiconductive properties, according to electronic band structure investigations. The full elastic tensors and elastic moduli of all polytypes at 0 K are computed. Poisson's and Pugh's ratio confirms that all stable polytypes are ductile. The phonon and thermal properties including heat capacity are obtained for mechanically stable polytypes. For the first time, we report the Raman and infrared active modes of stable polytypes.

Assimilation of electronic, elastic, mechanical, optical, and thermal profiles in metal halide perovskite CsPbCl3, for optoelectronic applications

Potential applications for organic free Cs-based perovskite materials include optoelectronics and electronics. To examine the suitability of this material for optoelectronic devices, a thorough investigation of the mechanical, electrical, optical, and thermodynamic properties of CsPbCl3 was carried out using density functional theory with Generalized Gradient Approximation (GGA). For appropriate device applications, we estimated structural and elastic parameters to identify a better agreement of damage tolerance and electrical and optical responses. The values of Young's modulus (E), Bulk modulus (B), and Shear modulus (G) at 0–15 GPa range were found. Similarly, the values of basic mechanical parameters, Poisson's ratio (σ), Cauchy pressure (CP), and Pugh's ratio (B/G) for 0–15 GPa were also calculated. In all cases, the ductile nature of the material was found. Applied stress caused the thermodynamic properties to change. While the Debye temperature decreased as the temperature rose, the values for enthalpy and heat capacity were found to be at their highest for 15 GPa. The free energy, and entropy exhibit slightly erratic behavior. The results promise a real-world tool to tune the optical and elastic properties with applied stress in similar materials.

Effect of hydrostatic strain on the mechanical properties and topological phase transition of bi-alkali pnictogen NaLi2Bi

The bi-alkali pnictogens have attracted significant attention for optoelectronic and photocathodic device applications. However, in most of the compounds belonging to this family, there has been less effort put into investigating the mechanical properties and topological phase transitions (TPT) of the compounds. Here, in the framework of density functional theory, the mechanical properties and topological phase transition of NaLi2Bi under hydrostatic pressures are investigated. Elastic constants and phonon calculations have shown the mechanical and dynamical stability of this compound under hydrostatic tension and compression. The analysis of the elastic constants show that the NaLi2Bi in the equilibrium state is an auxetic material with a negative Poisson’s ratio of -0.285, which changes to a material with a positive Poisson’s ratio under hydrostatic tension. Meanwhile, Poisson’s ratio and Pugh ratio indicate that this compound has brittle behavior and maintains it under hydrostatic pressures. The calculated results of the band structure within the generalized gradient approximation (GGA) (Tran-Blaha modified Becke-Johnson exchange potential approximation (TB-mBJ)) show that NaLi2Bi is a nontrivial topological material (trivial topological material). It was found that hydrostatic compression (tension) in the GGA (TB-mBJ) approach leads to a transition from a nontrivial (trivial) to a trivial (nontrivial) topological phase for this compound. Moreover, the calculated Wannier charge centers confirm the TPT. Identifying the mechanisms controlling the auxetic behavior and TPT of this compound offers a valuable feature for designing and developing high-performance nanoscale electromechanical and spintronic devices.

Comparative study of the structural, mechanical, electronic, optical and thermodynamic properties of superconducting disilicide YT2Si2 (T=Co, Ni, Ru, Rh, Pd, Ir) by DFT simulation

DFT simulation-based ab-initio approach has been executed for examining the relative physical properties of superconducting disilicide materials YT2Si2 (T = Co, Ni, Ru, Rh, Pd, Ir). This is the first comparative theoretical investigation of these materials, which is done through Cambridge Serial Total Energy Package module. Extremely good relation has been observed between the synthesized and calculated structural parameters of all the superconductors. Mechanical structural stability of all the phases has been confirmed from the investigated elastic stiffness parameter. The phonon dispersion curve indicates that the YT2Si2 compounds with T = Co, Ni, Ru, and Ir are dynamically stable, but those with T = Rh and Pd are dynamically unstable. The investigated elastic moduli show good agreement with previously calculated data where available. Also, the fundamental polycrystalline features such as bulk modulus, shear modulus, Young's modulus, Pugh's and Poison's ratios, ductile/brittle nature and hardness of superconducting YT2Si2 (T = Co, Ni, Ru, Rh, Pd, Ir) have been examined. Ductile nature of YRh2Si2, YPd2Si2 and brittle nature of YCo2Si2, YNi2Si2, and YIr2Si2 have been observed from analyzing of polycrystalline elastic parameters where YRu2Si2 lies on the border line of ductile/brittle nature. The high bulk modulus, Young's modulus, and hardness of YIr2Si2 ensured that this phase has high ability to resist volume and plastic deformation and suitable in industrial applications. On the other hand, the small Young's modulus of YPd2Si2 ensured its application as a thermal barrier coating (TBC) material. Metallic nature of YT2Si2 (T = Co, Ni, Ru, Rh, Pd, Ir) has been confirmed from the band structure and DOS calculations. Mulliken atomic populations and charge density map reveal the existing of covalent and ionic bond inYT2Si2 (T = Co, Ni, Ru, Rh, Pd, Ir). Different optical features like dielectric function, refractive index, photo conductivity, reflectivity, absorption and loss function of YT2Si2 (T = Co, Ni, Ru, Rh, Pd, Ir) have been executed through CASTEP code directly. The elevated reflectivity in the UV energy site of these phases ensured their application as good solar reflector in this energy site. Furthermore, the thermodynamic properties of superconducting YT2Si2 (T = Co, Ni, Ru, Rh, Pd, Ir) have been determined from the elastic stiffness constants. The high conductivity of YCo2Si2 is ensured from its high Debye and melting temperature. The minimum thermal conductivity of YPd2Si2 ensured that it is suitable to use as a thermal barrier coating (TBC) material.

First-principles calculations to investigate structural, electronics, optical, and mechanical properties of Bi-based novel fluoroperovskites TBiF3 (T = Hg, Xe) for optoelectronic applications

The present study investigates the structural, electronics, optical, and mechanical properties of bismuth-based novel fluoroperovskites TBiF3 (T = Hg, Xe) with the help of first-principles calculations. The enthalpy of formation and the phonon spectra are used to determine the thermodynamic stability of cubic fluoroperovskites. The lattice parameters of HgBiF3 and XeBiF3 are found 4.78 and 4.82 Å, respectively. Both compounds have a direct band gap showing a semiconducting behavior interpreted with the help of the density of states. HgBiF3 has a band gap of 2.65 while XeBiF3 possesses a band gap of 3.12 eV. For an in-depth analysis of the compounds, the optical properties of both materials are investigated. Both materials are found mechanically stable, incompressible, and hard ones according to the mechanical properties. According to Pugh's ratio and Cauchy pressure, HgBiF3 is found as brittle whereas XeBiF3 is found as ductile in nature. The combined study of these properties reveals that HgBiF3 is a preferable dielectric material for optoelectronic applications.

High pressure mediated physical properties of Hf2AB (A = Pb, Bi) via DFT calculations

Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be decreased with increasing pressure wherein the lattice constants at 0 GPa agree well with the reported values. The stability (mechanical and dynamical) of the titled compounds at different pressures was checked. The mechanical behavior was disclosed considering the bulk modulus, shear modulus, Youngs modulus, Pugh ratio, Poissons ratio, and hardness parameter at different pressures. Pugh and Poisson ratios were used to assess the brittleness and ductility of the titled borides. The anisotropic nature of mechanical properties was studied by calculating different indices and plotting 2D and 3D projections of the elastic moduli. The electronic properties were revealed by calculating the band structure, density of states, and charge density mapping at different pressures, wherein the anisotropic nature of the electronic conductivity was noted. We studied the Debye temperature, minimum thermal conductivity, Gruneisen parameter, and melting temperature of the titled borides at different pressures; the results revealed the improvement of the mentioned properties with rising pressure. The important optical constants to disclose the possible relevance in application purposes were investigated; a little pressure effect was noted. The thermal properties suggest that the titled borides could be used as thermal barrier coating (TBC) materials while the reflectivity spectra revealed their suitability to be used as cover materials for protection from solar heating.

Theoretical insight on the electronic band structure, mechanical, vibrational and thermodynamic characteristic of antiperovskites RE3InN (RE=Y and La)

The purpose of the current work is to examine the structural, elastic, phonon, and thermodynamic features of antiperovskites RE3InN (RE = Y and La) compounds using the Full potential augmented plane wave method (FP-LAPW) within the framework of density functional theory (DFT). The generalized gradient approximation of Perdew-Burke and Ernzerhof (GGA-PBE) exchange correlation have been considered to optimize the lattice parameters. The elastic properties of the investigated antiperovskite RE3InN (RE = Y and La) compounds has been studied in terms of Young, shear, bulk modulus, Poisson ratio, Debye temperature etc. The Debye temperature for RE3InN (RE = Y and La) compounds are found to be 575 K, 450 K, respectively. The compound La3InN is ductile while Y3InN compound is brittle in nature as evidenced from Cauchy pressure, Pugh ratio etc. La3InN compound is mechanically stable according to elastic property analysis. The electronic properties analysis suggests that the studiedcompounds aremetallic that arises from Y/La-4d/5d states. Additionally, we computed the thermodynamic variables, such as the bulk modulus B, relative volume, heat capacity, thermal expansion, and relative Debye temperature at a range of temperatures (0–1200 K) and pressures (0–40 GPa). The results that have been revealed should be helpful for future antiperovskite synthesis as well as for expanding our understanding of this promising class of antiperovskite-type materials.

First principles study on structural, mechanical, and thermoelectric properties of half-Heusler alloy (KLiTe)

In this study, the structural, optoelectronics, elastic, and transport properties of KLiTe were estimated from first principles computations using the FP-LAPW technique and semi-classical Boltzmann transport theory The exchange–correlation is addressed employing the generalized gradient approximation with Perdew-Burke-Ernzerhof scheme (GGA-PBE). In order to distinguish between the brittle and ductile properties, the Poisson and Pugh's ratio was calculated. The semiconductor KLiTe is demonstrated to have a direct band gap. The compound under investigation exhibits significant Seebeck coefficient and power factor values. The high-power factor of 8.3 × 1011 W/K2ms. that KLiTe exhibits at 1200 K makes it a potentially viable material for thermoelectric applications. Due to their high figure of merit values, the results obtained indicate that KLiTe could be a strong contender for thermoelectric generator applications at low and moderate temperature.

Non-leaded, KSnI3 based perovskite solar cell: A DFT study along with SCAPS simulation

The commercialization of perovskite solar cells raises serious environmental concerns due to the presence of toxic lead. In the present work, we have studied a non-leaded perovskite, KSnI3 through density functional theory (DFT). The structural properties such as tolerance factor, octahedral factor, and formation energy of the orthorhombic structure of KSnI3 have been obtained to highlight its thermodynamic stability. The elastic constants and mechanical properties such as young's modulus, Poisson's ratio, and Pugh's ratio have been obtained to show its mechanical stability and ductility, which are desirable properties for the fabrication of thin films of the absorber layer. The optical properties of orthorhombic KSnI3 such as refractive index, absorption coefficient, dielectric function, optical loss factor, and reflectivity have been calculated to show its potential as an absorber material in perovskite solar cells (PSC). The density of states and band structure of orthorhombic KSnI3 have been calculated. The band structure has been utilized to obtain the effective masses of charge carriers, and a bandgap of 1.841 eV. The parameters of orthorhombic KSnI3 obtained through DFT have been used to simulate the performance of PSC. The performance of the perovskite solar cell has been optimized with respect to(w.r.t) its interface defect density, doping concentration, thickness, and defect concentration. The effect of series and shunt resistance on the performance of PSC has been studied. Finally, tungsten has been proposed as a budget-friendly replacement for gold as the back contact, and an efficiency of 9.776% is obtained. This study demonstrates the potential of a low-toxicity, lead-free, KSnI3 as an absorber material in perovskite solar cells.

Stability and Elasticity of Quasi-Hexagonal Fullerene Monolayer from First-Principles Study

As a newly synthesized two-dimensional carbon material, the stability study of monolayer fullerene networks or quasi-hexagonal phase fullerenes (qhp-C60) is timely desirable. We have investigated the stabilities of qhp-C60, including thermal, structural, mechanical, and thermodynamic stabilities, as well as the bonding characteristics, ductility, and mechanical properties, via first-principles calculations. The results show that qhp-C60 is energetically, mechanically, and thermodynamically stable. The thermodynamic stability of qhp-C60 at 300 K and 600 K is verified. The bonding characteristics of qhp-C60 are analyzed from the bond length, and it has sp2 and sp3 hybridization. The Pugh ratio (B/G) and Poisson’s ratio (v) indicate similar ductility with graphite and graphene. We also found that qhp-C60 has the lowest hardness and the anisotropy of the material. In addition, the electronic characteristics, including electron localization function (ELF), crystal orbital Hamiltonian population (COHP), and density of states (DOS) at different temperatures, are analyzed to verify the thermal stability of the material. Our results might be helpful in the material design of qhp-C60-related applications.

First-principles calculations to investigate structural, electronic and optical properties of Cmc21-Ge2As2X (X = S, Se, Te and Po) under pressure effect

A group of new compound material Ge2As2X(X=S,Se,Te,Po) with Cmc21 space group is theoretically studied based on density functional theory (DFT) with GGA methods. By analyzing the phonon spectra and elastic constants, it is shown that these compounds have mechanical stability and dynamic stability at 0 GPa and 10 GPa. The lattice constants at different pressures indicate that these compounds are compressible. According to the elastic constants, the elastic (bulk, shear and Young's) moduli, Poisson's ratios, Pugh's ratios and elastic anisotropy indices of the material are calculated at 0 GPa and 10 GPa respectively. The calculation results show that the bulk modulus, B, of Ge2As2Se is the largest, the shear modulus, G, and Young's modulus, E, of Ge2As2S is the largest. The value of the B, G and E are increased due to pressure, indicating that their resistance to deformation is enhanced. According to Pugh ratio, K, except Ge2As2Te, the other compounds belong to brittle materials at 0 GPa, and all compounds belong to ductile materials at 10 GPa. Under pressure, the ductility of the compounds is enhanced. At 0 GPa and 10 GPa, the compounds possess elastic anisotropy. Under pressure, the elastic anisotropy of Ge2As2S and Ge2As2Se increase, while the elastic anisotropy of Ge2As2Te and Ge2As2Po decrease. The band structures and electronic densities of states of these compounds are calculated by the HSE06 method. The band gaps of the four compounds are 0.822eV, 0.725eV, 0.461eV and 0.331eV, at 0 GPa. In contrast, at pressurized 10 GPa, the band gaps of the compounds become zero, indicating their transition from semiconductor to metal. Finally, the optical properties of these compounds are calculated, including dielectric functions, refractive indices, absorption functions, loss functions, transmissivity function, reflectivity functions, conductivity functions and resistivity function. The results show that the characteristics for Ge2As2Po are significantly different from the other three compounds.

Investigation of mechanical response of CH3NH3GeIxBr3-x perovskite, under tensile stress, in the solar application for various climate changes via molecular dynamics simulation

Organic-inorganic perovskite is a favorable system of materials for use in photonic and force-driven electrical devices. The lead-free methylammonium perovskite offers a benefit as an ecologically acceptable and straightforward option that can be immediately produced and used as an electronic textile. The resistivity of lead-free methylammonium mixed halide perovskite (CH3NH3GeIxCl3-x) to mechanical impacts has been assessed using LAMMPS and molecular dynamics (MD) theories. The relationship between stress and strain and Young's modulus are simulated for the CH3NH3GeIxCl3-x molecular lattice to show the effect. Initially, a planar example affects stress and strain. The shear modulus, Poisson's ratio, Pugh's ratio, and torsional modulus of CH3NH3GeIxCl3-x are calculated. This simulation's result provides a realistic foundation for designing and manufacturing electrical devices based on CH3NH3GeIxCl3-x. Because of how the environment might affect a semiconductor material, its mechanical qualities are crucial. Temperature variations result in ongoing thermal strains that must stay within the material's safe range. Wind strains, which may be quite strong and result in material fissures, are also more problematic. In this research, the mechanical characteristics of CH3NH3GeIxCl3-x were examined. Two crucial parameters, Young's modulus and possion rate, were computed and are shown to be very accurate when compared to experimental data.

Effects of Al and La elements on mechanical properties of CoNiFe0.6Cr0.6 high-entropy alloys: a first-principles study

Effects of Al and La elements on mechanical properties of CoNiFe0.6Cr0.6 high-entropy alloys (HEAs) with face-centered cubic (FCC) structure were investigated by first-principles calculations. The variation curves of relevant physical parameters, including lattice constants, formation enthalpy, elastic constants, elastic modulus, Poisson's ratio, Pugh's ratio, Cauchy pressure, anisotropy factors, Vickers hardness, yield strength, and energy factor, as a function of Al and La concentration were discussed in detail. Results show that the resistances to bulk, elastic, and shear deformation decrease with the increase of Al and La concentration. The addition of Al and La can improve the plasticity and ductility of HEAs. Meanwhile, with the increase of Al and La concentration, the metallic characteristic of atomic bonding strengthens and the anisotropy of materials increases. Moreover, the energy factor indicates that the addition of Al and La could promote dislocation nucleation. This study provides a guideline for further research on non-equiatomic CrFeCoNi series HEAs with designed mechanical properties.

Computational study of Be doped LaAlO3 perovskite

DFT based calculations are used to study the structural and elastic properties of pure and doped LaAlO3. By inclusion Be along La-site and Al-site (La1-xBexAlO3 and LaAl1-x BexO3, x = 0%, 20%, 40%, 60%, 80% and 100%) LaAlO3 structure are investigated. The effect of Be doping along with La-site and Al-sites was studied using supercell calculation. The structural properties show a change in the lattice parameter because of Be doping. Our results show that after doping Be the nature and magnitude of band structure are affected significantly. Be doping along La-sites the band structure diagram shows valence band and conduction band are overlapped indicating metallic conductivity of doped material. While for Be doping along with Al-sites the band gap increases from 3.01 eV to 3.31 eV, also, the nature of the band gap changes from indirect to direct band gap. By studying the elastic constant, bulk moduli, shear moduli, Young's moduli, Poisson's ratio, Pugh's ratio and Cauchy pressure we concluded that by Be doping, the structure is mechanically stable and more ductile. The study of mean sound velocity and Debye temperature shows that the under-discussion material has weaker bonding and lower thermal conductivity than the pure LaAlO3. The inclusion of Be atoms along La-sites and Al-sites of LaAlO3 structure significantly shakes up the properties of the selected material and make it compatible material for a vast range of applications. We also considered the pressure induced structural properties of pure LaAlO3 and Be doped LaAlO3.

Structural, optical, electronic, elastic properties and population inversion of novel 2D carbides and nitrides MXene: A DFT study

In the current work, the structural, electronic, elastic, and optical properties of novel superconductors Ti3C2 and Ti3N2 are studies using the DFT and CASTEP algorithm. The results showed that both compounds are in a stable state with a hexagonal P63/mmc [194] structure. The results that we analyzed agree well with the data that is currently accessible. The electronic band structure simulations reveal that both Ti3C2 and Ti3N2 have a zero-band gap shows superconductive nature of both compounds. Chemical bonding in Ti3C2 and Ti3N2 superconductors may be described as a highly anisotropic link between ionic, covalent, and metallic contacts, according to the overall superior discussion. The Pugh's ratio results demonstrate that the Ti3C2 compound is ductile and Ti3N2 is brittle in nature. The Mulliken dislocation bonding population shows a bond population value of Ti3N2 and Ti3C2 as a covalent association. The reflectance spectra of Ti3N2 compound indicates that it has the larger potential to be utilized as a solar reflector as well as absorbent as compared to Ti3C2.