Band structure and carrier effective masses of boron arsenide: Effects of quasiparticle and spin-orbit coupling corrections

Bushick, Kyle; Mengle, Kelsey; Sanders, Nocona; Kioupakis, Emmanouil

doi:10.1063/1.5062845

Cited by 50 publications

(43 citation statements)

References 25 publications

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“…The sub-band-gap absorption is attributed to surface and bulk defects and impurities that can potentially exist in BAs grown by chemical vapor transport technique. We also find that excitons have a sizeable effect on the direct absorption in BAs, which is consistent with previous estimates of exciton binding energies around 40 meV 6,11 .…”

Section: Introductionsupporting

confidence: 92%

Optical properties of cubic boron arsenide

Song

Chen

Bushick

et al. 2020

Applied Physics Letters

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The ultrahigh thermal conductivity of boron arsenide makes it a promising material for nextgeneration electronics and optoelectronics. In this work, we report measured optical properties of cubic boron arsenide crystals including the complex dielectric function, refractive index, and absorption coefficient in the ultraviolet, visible, and near-infrared wavelength range. The data were collected at room temperature using spectroscopic ellipsometry as well as transmission and reflection spectroscopy. We further calculate the optical response using density functional and many-body perturbation theory, considering quasiparticle and excitonic corrections. The computed values for the direct and indirect band gaps (4.25 eV and 2.07 eV) agree well with the measured results (4.12 eV and 2.02 eV). Our findings contribute to the effort of using boron arsenide in novel electronic and optoelectronic applications that take advantage of its demonstrated ultrahigh thermal conductivity and predicted high ambipolar carrier mobility.

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Section: Introductionsupporting

confidence: 92%

Optical properties of cubic boron arsenide

Song

Chen

Bushick

et al. 2020

Applied Physics Letters

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“…1. All three approaches show energy dispersion that is similar to that found in other studies, [16][17][18]27,29 with an indirect energy gap between the valence band maximum (VBM) at the Γ point and the conduction band minimum (CBM) along the Γ to X direction, at about 80% of the distance to the X point and a minimum direct gap at Γ, but there are differences in particular features such as the band gaps, curvatures and spin-orbit splittings. Indeed, we exclude the band structures determined using QSGW and sQSGW from Fig.…”

Section: Calculationssupporting

confidence: 81%

Electronic band structure and optical properties of boron arsenide

Buckeridge

Scanlon

2019

Phys. Rev. Materials

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We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent GW approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We also calculate its electronic and optical properties using standard and hybrid density functional theory. We demonstrate that the inclusion of selfconsistency and vertex corrections provides substantial improvement in the calculated band features, in particular when comparing our results to previous calculations using the single-shot GW approach and various DFT methods, from which a considerable scatter in the calculated indirect and direct band gaps has been observed. We find that BAs has an indirect gap of 1.674 eV and a direct gap of 3.990 eV, consistent with experiment and other comparable computational studies. Hybrid DFT reproduces the indirect gap well, but provides less accurate values for other band features, including spin-orbit splittings. Our computed Born effective charges and dielectric constants confirm the unusually covalent bonding characteristics of this III-V system.

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“…The nature of indirect bandgap semiconductor is quickly confirmed because despite their differences in absorption at lower energy tails, all of them exhibit the same and well defined absorption edge. The intersections give us a band gap of 1.82 eV, which falls in the range of the latest DFT calculations 10,11,12,13 . Compared to UV-Vis, PL is more sensitive to the crystal quality, defects and doping levels 21 .…”

mentioning

confidence: 51%

“…However, despite BAs being first studied in the late 50s of the last century 1 , its actual bandgap value has not been well settled. The bandgap from latest first principles DFT calculations by several independent groups begins to merge, but still falls in a wide range from 1.7 -2.1 eV 10,11,12,13 . The bandgap from earlier calculations was either too high 14 or too low 15 .…”

mentioning

confidence: 99%

Photoluminescence mapping and time-domain thermo-photoluminescence for rapid imaging and measurement of thermal conductivity of boron arsenide

Yue¹,

Gamage²,

Mohebinia³

et al. 2020

Materials Today Physics

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Cubic boron arsenide (BAs) is attracting greater attention due to the recent experimental demonstration of ultrahigh thermal conductivity above 1000 W/m·K. However, its bandgap has not been settled and a simple yet effective method to probe its crystal quality is missing. Furthermore, traditional  measurement methods are destructive and time consuming, thus they cannot meet the urgent demand for fast screening of high  materials. After we experimentally established 1.82 eV as the indirect bandgap of BAs and observed room-temperature band-edge photoluminescence, we developed two new optical techniques that can provide rapid and non-destructive characterization of  with little sample preparation: photoluminescence mapping (PL-mapping) and time-domain thermo-photoluminescence (TDTP). PL-mapping provides nearly real-time image of crystal quality and  over mm-sized crystal surfaces; while TDTP allows us to pick up any spot on the sample surface and measure its  using nanosecond laser pulses.These new techniques reveal that the apparent single crystals are not only non-uniform in , but also are made of domains of very distinct . Because PL-mapping and TDTP are based on the band-edge PL and its dependence on temperature, they can be applied to other semiconductors, thus paving the way for rapid identification and development of high- semiconducting materials.

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Band structure and carrier effective masses of boron arsenide: Effects of quasiparticle and spin-orbit coupling corrections

Cited by 50 publications

References 25 publications

Optical properties of cubic boron arsenide

Optical properties of cubic boron arsenide

Electronic band structure and optical properties of boron arsenide

Photoluminescence mapping and time-domain thermo-photoluminescence for rapid imaging and measurement of thermal conductivity of boron arsenide

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