Magnetotransport phenomena in $p$-doped diamond from first principles

We present a first-principles study of the magnetotransport phenomena in $p$-doped diamond via the exact solution of the linearized Boltzmann transport equation, in which the materials' parameters, including electron-phonon and phonon-phonon interactions, are obtained from density functional theory. This approach gives results in very good agreement with a wide range of experimental data for Hall and drift mobilities, magnetoresistance, and Seebeck coefficient, including the phonon drag effect, at different temperatures and carrier concentrations. In particular, our results provide a detailed understanding of the inherent limits of the exceptionally high mobility and Seebeck coefficient, and predict a large magnetic-field-driven enhancement of the Seebeck coefficient, of up to 25% in a magnetic field of 50 kOe already at room temperature.

Figure 1

Temperature dependence of hole drift mobility in $p$-doped diamond with a boron concentration of ${10}^{15}$ ${\mathrm{cm}}^{-3}$ (red solid line). Experimental data from Refs. [8] (black squares), [29] (white squares), and [4] (diamonds).

Figure 2

Doping dependence of ${\mu }^d$ and ${\mu }^H$ in $p$-doped diamond at 300 K. Experimental data for Hall mobility taken from Refs. [34] (circles), [35] (left triangles), [36] (up triangles), [30] (diamonds), [37] (down triangles), and [38] (squares). Inset: Hall coefficient factor as a function of temperature for boron concentrations of ${10}^{15}$ ${\mathrm{cm}}^{-3}$ (blue circles), ${10}^{16}$ ${\mathrm{cm}}^{-3}$ (light-blue circles), and ${10}^{17}$ ${\mathrm{cm}}^{-3}$ (green circles). Squares and diamonds refer to data obtained from ${\mu }^H$ in Refs. [39] and [32], respectively; in both cases ${\mu }^d$ is from Ref. [8]. An uncertainty of $\pm 15\%$ was estimated [40].

Figure 3

Transversal magnetoresistance (TM) and longitudinal magnetoresistance (LM) as a function of the magnetic field strength at 300 K (boron concentration of ${10}^{15}$ ${\mathrm{cm}}^{-3}$). Experimental data are from Refs. [44] (orange squares) and [45] (black squares and circles). Inset: Hall angle as a function of the magnetic field.

Figure 4

Temperature dependence of the total Seebeck coefficient (diffusive+phonon-drag) (red circles) and of the diffusive contribution (orange diamond) in $p$-doped diamond (boron concentration of ${10}^{15}$ ${\mathrm{cm}}^{-3}$). The experimental data (including a $\pm 10\%$ error bar) are from [9]. Inset: phonon drag component ($S_p$) times mobility as a function of temperature.

Figure 5

Transversal magnetoresistance (TM) and transversal magneto-Seebeck coefficient (TMSC) as a function of the magnetic-field strength, at 200 and 300 K (boron concentration of ${10}^{15}$ ${\mathrm{cm}}^{-3}$). Inset: Hall angle for the electric and thermal gradient contributions to the total electronic current as a function of the magnetic field.