A first-principles prediction on the structural, electronic, elastic, phonon, and transport properties of BaSiN2


ÇİFTCİ Y., ALP İ.

INDIAN JOURNAL OF PHYSICS, vol.96, no.14, pp.4131-4141, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 96 Issue: 14
  • Publication Date: 2022
  • Doi Number: 10.1007/s12648-022-02347-7
  • Journal Name: INDIAN JOURNAL OF PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, INSPEC, zbMATH
  • Page Numbers: pp.4131-4141
  • Keywords: Thermoelectric, Thermal conductivity, Elastic, Electronic, Figure of merit, HIGH THERMOELECTRIC PERFORMANCE, THERMODYNAMIC PROPERTIES, THERMAL-CONDUCTIVITY, SILICON-NITRIDE, POWER, ENHANCEMENT, TEMPERATURE, THERMOPOWER, TRANSITION, CONSTANTS
  • Gazi University Affiliated: Yes

Abstract

This first-principles research systematically investigates the transport properties of orthorhombic BaSiN2 with space group Cmca (No. 64), as well as its structural, electronic, elastic, and vibrational behavior. To verify the mechanical stability of BaSiN2, Born criteria were traditionally used. Then, by utilizing the computed elastic constants, the anisotropic shear factors and Poisson's ratio were obtained along with the two prominent parameters of shear modulus and Young's modulus. The electronic band structure has shown the semiconducting nature of this compound with a band gap of 2.83 eV. Moreover, the semiclassical Boltzmann transport theory has been applied to analyze the thermoelectric character of BaSiN2. Thus, some crucial transport properties were presented as a function of chemical potential and temperature, such as Seebeck coefficient (S), figure of merit (ZT), electrical (sigma) and electronic-thermal (kappa(e)) conductivities, and power factor (PF). Accordingly, p-type BaSiN2 has a high PF and low thermal conductivity, which could give this material great potential for thermoelectric applications. The calculated maximum ZT(e) value is similar to 1, and the predicted maximum ZT value is similar to 0.77 at 900 K.