Theoretical insights on structural, electronic and thermoelectric properties of inorganic biphenylene: non-benzenoid Boron nitride

Abstract: The first-principles calculations predict a stable biphenylene carbon network (BPN) like the Boron-nitride structure named inorganic biphenylene network (I-BPN). A comparison has been done between BPN and I-BPN to examine the stability of the I-BPN monolayer. We calculate the formation energy, phonon dispersion and mechanical parameters: young modulus and Poisson ratio for mechanical stability. It has been found that the stability of I-BPN is comparable with the BPN. The lattice transport properties reveal that the phonon thermal conductivity of I-BPN is 10th order low than the BPN. The electronic band structure reveals that I-BPN is a semiconductor with an indirect bandgap of 1.88 eV with valence band maximum (VBM) at Y and conduction band maximum (CBM) at the X high symmetry point. In addition, the thermoelectric parameters, such as the seebeck coefficient, show the highest peak value of 0.00292 V/K at 324K. Electronic transport properties reveal that I-BPN is highly anisotropic along the x and y-axes. Furthermore, the thermoelectric power factor as a function of chemical potential shows a peak value of 0.0056 W/mK2 (900K) along the x-axis in the p-type doping region. An electronic figure of merit shows an amplified peak approach to 1. The total figure of merit (including lattice transport parameters) shows peak values of 0.378 (0.21) for p-type and 0.24 (0.198) n-type regions along the x(y) direction. It is notice that the obtain ZT peaks values are higher than any B-N compositions.