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Properties of Alkaline-Earth-Metal Polynitrogen Ternary Materials at High Pressure.

ABSTRACT: We report the formation of cubic and tetragonal BaSrN3 at 100 GPa using an ab initio structure search method. Pressure ramping to 0 GPa reveals a reaction pressure threshold of 4.92 and 7.23 GPa for the cubic and tetragonal BaSrN3, respectively. The cubic phase is stabilized by coulombic interaction between the ions. Meanwhile, tetragonal BaSrN3 is stabilized through an expansion of the d-orbital in Ba and Sr atoms that is compensated by delocalization of ?-electrons in N through reduction of ? overlap. Elastic properties analysis suggests that both phases are mechanically stable. The structures also have high melting points as predicted using an empirical model, and all imaginary modes vanishes at about 2000 K. These results have significant implication for the design of cleaner and environmentally friendly high energy density materials.

SUBMITTER: Adeleke AA

PROVIDER: S-EPMC7581264 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature

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Properties of Alkaline-Earth-Metal Polynitrogen Ternary Materials at High Pressure.

Adeleke Adebayo A AA Jossou Ericmoore E EE Ukoji Nnanna U NU Adeniyi Adebayo O AO Egbele Peter O PO

ACS omega 20201008 41

We report the formation of cubic and tetragonal BaSrN3 at 100 GPa using an ab initio structure search method. Pressure ramping to 0 GPa reveals a reaction pressure threshold of 4.92 and 7.23 GPa for the cubic and tetragonal BaSrN3, respectively. The cubic phase is stabilized by coulombic interaction between the ions. Meanwhile, tetragonal BaSrN3 is stabilized through an expansion of the d-orbital in Ba and Sr atoms that is compensated by delocalization of π-elect ...[more]

PMID: 33111005

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Project description:Strategies for designing remarkable nonlinear optical materials using excess electron compounds are well recognized in literature to enhance the applications of these compounds in nonlinear optics. In this study, density functional theory simulations are performed to study alkali and alkaline earth metal-doped benzocryptand using the B3LYP/6-31G+(d, p) level of theory. Vertical ionization energies (VIEs), reactivity parameters, interaction energies, and binding energies exposed the thermodynamic stability of these complexes. FMO analysis revealed that HOMO is located on alkali metals having polarized electrons, which are easy to excite. The doping strategy enhanced the charge transfer with low bandgap energy in the range of 0.68-2.23 eV, which is lower than that of the surface BC (5.50 eV). Also, the lower transition energies and higher oscillator strength indicate that these complexes exhibit excellent electronic and optical properties. Non-covalent interaction analysis suggested the presence of van der Waals interactions between dopants and surface. IR analysis provided information about the frequencies of stretching vibrations present in the complexes due to different bonds. UV-vis analysis revealed that all the newly designed excess electron complexes are transparent in the UV region and possessed maximum absorption in the visible and NIR region, ranging from 753.6 to 2150 nm, which is higher than the surface (244 nm). Thus, these complexes have a potential for high-performance NLO materials in the applications of optics. Natural bond orbital analysis (NBO), transition density matrix (TDM), electron density difference map (EDDM), and density of state (DOS) analyses were also performed to study the charge transfer properties. Moreover, these complexes possessed remarkable optoelectronic properties due to a significant increase in the isotropic linear polarizability (α iso) in the range of 629.59-1423.23 au. Further, these systems demonstrated an extraordinary large total first hyperpolarizability (β tl) in the range of 3695.55-910 706.43 au. The rationalization of hyperpolarizability by the two-level model reflected a noteworthy increase in β tl because of low transition energies (ΔE) and high transition dipole moment (Δμ). Thus, our results showed that alkali and alkaline earth metal-doped BC might be a competitor for efficient nonlinear optical properties with practical applications in the area of optoelectronics.

Dataset Information

Properties of Alkaline-Earth-Metal Polynitrogen Ternary Materials at High Pressure.

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Properties of Alkaline-Earth-Metal Polynitrogen Ternary Materials at High Pressure.

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