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Ever since the high thermal conductivity in cubic boron arsenide (c-BAs) waspredicted theoretically by Lindsay et. al in 2013, countless studies havezeroed in on this particular material. Most recently, c-BAs has been confirmedexperimentally to have a thermal conductivity of around 1,100 W/m-K. In thisstudy, we investigate the seldom studied two dimensional hexagonal form ofboron arsenide (h-BAs) using a first-principles approach and by solving theBoltzmann Transport Equation for phonons. Traditionally, a good indicator of ahigh thermal conductivity material is its high Debye temperature and highphonon group velocity. However, we determine h-BAs to have a much lower Debyetemperature and average phonon group velocity compared to the other monolayerboron-V compounds of boron nitride (h-BN) and boron phosphide (h-BP), yetcuriously it possesses a higher thermal conductivity. Further investigationreveals that this is due to the phonon frequency gap caused by large massimbalances, which results in a restricted Umklapp phonon-phonon scatteringchannel and consequently a higher thermal conductivity. We determine theintrinsic lattice thermal conductivity of monolayer h-BAs to be 362.62 W/m-K atroom temperature, which is considerably higher compared to the other monolayerboron-V compounds of h-BN (231.96 W/m-K), h-BP (187.11 W/m-K), and h-BSb (87.15W/m-K). This study opens the door for investigation into a new class ofmonolayer structures and the properties they possess.

Characterization of Lattice Thermal Transport in Two-Dimensional BAs, BP, and BSb: A First-Principles Study