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Register a new userPhonon- and defect-limited electron and hole mobility of diamond and cubic boron nitride: a critical comparison
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Added by
Emmanouil Kioupakis
Publication date
2021
fields
Physics
and research's language is
English
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Diamond and cBN are two of the most promising ultra-wide-band-gap (UWBG) semiconductors for applications in high-power high-frequency electronic devices. Yet despite extensive studies on carrier transport in these materials, there are large discrepancies in their reported carrier mobilities. In this work, we investigate the phonon- and dopant-limited electron and hole mobility of cBN and diamond with atomistic first-principles calculations in order to understand their fundamental upper bounds to carrier transport. Our results show that although the phonon-limited electron mobilities are comparable between cBN and diamond, the hole mobility is significantly lower in cBN due to its heavier hole effective mass. Moreover, although lattice scattering dominates the mobility at low doping, neutral impurity scattering becomes the dominant scattering mechanism at higher dopant concentrations due to the high dopant ionization energies. Our analysis provides critical insights and reveals the intrinsic upper limits to the carrier mobilities of diamond and cBN as a function of doping and temperature for applications in high-power electronic devices.
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Extensive photochemical and spectroscopic properties of the $V_B^-$ defect in hexagonal boron nitride are calculated, concluding that the observed photoemission associated with recently observed optically-detected magnetic resonance is most likely of (1)3E to (1)3A2 origin. Rapid intersystem crossing from the defects triplet to singlet manifolds explains the observed short excited-state lifetime and very low quantum yield. New experimental results reveal smaller intrinsic spectral bandwidths than previously recognized, interpreted in terms spectral narrowing and zero-phonon-line shifting induced by the Jahn-Teller effect. Different types of computational methods are applied to map out the complex triplet and singlet defect manifolds, including the doubly ionised formulation of the equation-of-motion coupled-cluster theory that is designed to deal with the open-shell nature of defect states, and mixed quantum-mechanics/molecular-mechanics schemes enabling 5763-atom simulations. Two other energetically feasible spectral assignments from amongst the singlet and triplet manifolds are considered, but ruled out based on inappropriate photochemical properties.
Graphene/hexagonal boron nitride (G/$h$-BN) heterostructures offer an excellent platform for developing nanoelectronic devices and for exploring correlated states in graphene under modulation by a periodic superlattice potential. Here, we report on transport measurements of nearly $0^{circ}$-twisted G/$h$-BN heterostructures. The heterostructures investigated are prepared by dry transfer and thermally annealing processes and are in the low mobility regime (approximately $3000~mathrm{cm}^{2}mathrm{V}^{-1}mathrm{s}^{-1}$ at 1.9 K). The replica Dirac spectra and Hofstadter butterfly spectra are observed on the hole transport side, but not on the electron transport side, of the heterostructures. We associate the observed electron-hole asymmetry to the presences of a large difference between the opened gaps in the conduction and valence bands and a strong enhancement in the interband contribution to the conductivity on the electron transport side in the low-mobility G/$h$-BN heterostructures. We also show that the gaps opened at the central Dirac point and the hole-branch secondary Dirac point are large, suggesting the presence of strong graphene-substrate interaction and electron-electron interaction in our G/$h$-BN heterostructures. Our results provide additional helpful insight into the transport mechanism in G/$h$-BN heterostructures.
Through first-principles calculations, the phonon-limited transport properties of cubic boron-V compounds (BP, BAs and BSb) are studied. We find that the high optical phonon frequency in these compounds leads to the substantial suppression of polar scattering and the reduction of inter-valley transition mediated by large-wavevector optical phonons, both of which significantly facilitate charge transport. We also discover that BAs simultaneously has a high hole mobility (2110 cm2/V-s) and electron mobility (1400 cm2/V-s) at room temperature, which is rare in semiconductors. Our findings present a new insight in searching high mobility polar semiconductors, and point to BAs as a promising material for electronic and photovoltaic devices in addition to its predicted high thermal conductivity.
Cubic perovskite oxides are emerging high-mobility transparent conducting oxides (TCOs), but Ge-based TCOs had not been known until the discovery of metastable cubic SrGeO$_3$. $0.5 times 0.4 times 0.2$-mm$^3$ large single crystals of the cubic SrGeO$_3$ perovskite were successfully synthesized employing the high-pressure flux method. The phonon spectrum is determined from the IR optical reflectance and Raman-scattering analysis to evaluate the electron transport governed by optical phonon scattering. A calculated room-temperature mobility on the order of $3.9 times 10^2$ cm$^2$V$^{-1}$s$^{-1}$ is obtained, identifying cubic SrGeO$_3$ as one of the most promising TCOs. Employing classical phonon theory and a combined experimental-theoretical approach, a comprehensive analysis of the intrinsic electron mobility in the cubic perovskite semiconductors SrGeO$_3$, BaSnO$_3$, and SrTiO$_3$ is provided based on the magnitude of polarization and eigenfrequency of optically active phonons.
Despite the recognition of two-dimensional (2D) systems as emerging and scalable host materials of single photon emitters or spin qubits, uncontrolled and undetermined chemical nature of these quantum defects has been a roadblock to further development. Leveraging the design of extrinsic defects can circumvent these persistent issues and provide an ultimate solution. Here we established a complete theoretical framework to accurately and systematically design quantum defects in wide-bandgap 2D systems. With this approach, essential static and dynamical properties are equally considered for spin qubit discovery. In particular, many-body interactions such as defect-exciton couplings are vital for describing excited state properties of defects in ultrathin 2D systems. Meanwhile, nonradiative processes such as phonon-assisted decay and intersystem crossing rates require careful evaluation, which compete together with radiative processes. From a thorough screening of defects based on first-principles calculations, we identify promising single photon emitters such as SiVV and spin qubits such as TiVV and MoVV in hexagonal boron nitride. This work provided a complete first-principles theoretical framework for defect design in 2D materials.
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