Electronic structure and thermoelectric transport of black phosphorus

Abstract

We investigate anisotropic electronic structure and thermal transport properties of bulk black phosphorus (BP). Using density functional dynamical mean-field theory we first derive a correlation-induced electronic reconstruction, showing band-selective Kondoesque physics in this elemental p-band material. The resulting correlated picture is expected to shed light onto the temperature and doping dependent evolution of resistivity, Seebeck coefficient, and thermal conductivity, as seen in experiments on bulk single crystal BP. Therein, large anisotropic particle-hole excitations are key to consistently understand thermoelectric transport responses of pure and doped BP.

Kondo-semimetal to Fermi-liquid phase crossover in black phosphorus to pressure-induced orbital-nematic gray phosphorus

“…The many-body MO Hamiltonian relevant for bulk phosphorus is H = H0 + Hint [9] with rhombohedral distortion, semiconducting A17 phosphorus becomes a p-band semimetal with a small number of valence band states at the Fermi energy (EF ), as shown in Fig. 2.…”

“…[9]. U ≡ U − 2JH , with U,U being the intra-and interorbital Coulomb repulsion LDA + DMFT which generates, respectively, Kondo insulat-…”

“…More precisely, calculations were performed using the scalar rela-tivistic version of the PY-LMTO [43]. Similar to BP [9], the total density was converged on a grid of 301 irreducible k points, and the radii of the atomic spheres were chosen as r = 2.74 a.u. in order to minimize their overlap.…”

“…Here, we extend our earlier density functional dynamical mean-field theory study of bulk BP [9] to predict the appearance of intrinsic many-body correlation effects in the electronic structure of A7 gray phosphorus (GP), the high pressure layered polymorph of BP. Careful comparison of the multiorbital (MO) spectral functions of black and gray phosphorus provides insights into the MO correlated electronic behavior of GP.…”

“…Particularly interesting are strain-induced band gap modifications [4][5][6], which allows us to tune semiconductor BP into anisotropic Dirac semimetal [7], and a superconducting phase transition induced by pressure [8]. In the latter, selective low-energy electronic reconstruction suggests placing BP among correlated electron systems, like pointed out elsewhere [9].…”