A computational study of physical, electronic, thermal and transport properties of one-dimensional boron and boron nitride systems

Highlights: • BN systems exhibit larger stiffness values compared to B based materials. • Only BN chain shows a band gap of 3.97eV. • Phonon dispersion indicates that BN ribbon is dynamically unstable. • Seebeck Coefficient is negative for B chain and B ribbon while BN chain has a positive Seebeck coefficient. • B chain shows the highest PF at room temperature which makes it a promising material in a thermoelectric module. The present study reports the physical, electronic, thermal and transport properties of one-dimensional boron (B) and boron nitride (BN) allotropes (chains and ribbons) using density functional theory. It is found that BN chain is energetically more stable than BN ribbon while B ribbon was found to be more stable than B chain. The calculation of mechanical strain showed that BN systems exhibit larger stiffness compared to B based materials. The electronic properties revealed that only BN chain shows semiconducting nature with a band gap of 3.97eV. The phonon dispersion shows that B(BN) chain and B ribbon are dynamically stable. In contrast, the BN ribbon exhibited negative phonon frequencies which indicates that it is dynamically unstable. Additionally, the calculation of thermal properties are found to be consistent with existing theories. The transport properties such as Seebeck coefficient, electrical conductivity and power factor were also investigated. The results showed that B chain exhibits excellent thermoelectric properties, making it a promising candidate for clean energy applications.