Electronic band structure and optical properties of boron arsenide

Buckeridge, John; Scanlon, David O.

doi:10.1103/physrevmaterials.3.051601

Cited by 26 publications

(22 citation statements)

References 59 publications

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“…This weak LO-TO splitting is due to the high covalent character of the compound, reflected in the very similar values of the high and low frequency dielectric constants of ∞ = 9.717 and 0 = 10.175, as well as in the Born effective charge of |Z * | = 0.46. The unusually high covalency of BAs has also been highlighted in earlier theoretical studies [58].…”

Section: Lattice Dynamicssupporting

confidence: 59%

Finite temperature optoelectronic properties of BAs from first principles

Bravić

Monserrat

2019

Phys. Rev. Materials

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The high thermal conductivity of boron arsenide (BAs) makes it a promising material for optoelectronic applications in which thermal management is central. In this work, we study the finite temperature optoelectronic properties of BAs by considering both electron-phonon coupling and thermal expansion. The inclusion of electron-phonon coupling proves imperative to capture the temperature dependence of the optoelectronic properties of the material, while thermal expansion makes a negligible contribution due to the highly covalent bonding character of BAs. We predict that with increasing temperature the optical absorption onset is subject to a red shift, the absorption peaks become smoother, and the phonon-assisted absorption at energies below those of the optical gap has a coefficient that lies in the range 10 −3 -10 −4 cm −1 . We also show that good agreement with the measured indirect band gap of BAs is only obtained if exact exchange, electron-phonon coupling, and spin-orbit coupling effects are all included in the calculations.

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Section: Lattice Dynamicssupporting

confidence: 59%

Finite temperature optoelectronic properties of BAs from first principles

Bravić

Monserrat

2019

Phys. Rev. Materials

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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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“…E g is a major factor that determines the optical absorption and electrical transport in a solid. However, owing to the synthesis challenge to obtain high-quality crystals until recently 7 , the E g of bulk BAs remained inconclusive with theoretical calculated values varying from 0.67 to 5.5 eV [24][25][26][27][28][29][30] .…”

mentioning

confidence: 99%

“…The refractive index (n) is a key dimensionless parameter for photonic applications that describes how fast light propagates through the material, but was unknown for BAs so far. Theoretical refractive indexes of BAs appearing in recent literature have different values, possibly due to variations in pseudopotentials 28,30,32 or empirical relationships 33 . Here, we directly measured n by Fabry-Perot interference.…”

mentioning

confidence: 99%

Basic physical properties of cubic boron arsenide

Kang

et al. 2019

Applied Physics Letters

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Cubic boron arsenide (BAs) is an emerging semiconductor material with a record-high thermal conductivity subject to intensive research interest for its applications in electronics thermal management. However, many fundamental properties of BAs remain unexplored experimentally since high-quality BAs single crystals have only been obtained very recently. Here, we report the systematic experimental measurements of important physical properties of BAs, including the band gap, optical refractive index, elastic modulus, shear modulus, Poisson's ratio, thermal expansion coefficient, and heat capacity. In particular, light absorption and Fabry-Perot interference were used to measure an optical band gap of 1.82 eV and a refractive index of 3.29 (657 nm) at room temperature.A picoultrasonics method, based on ultrafast optical pump probe spectroscopy, was used to measure a high elastic modulus of 326 GPa, which is twice that of silicon. Furthermore, temperature-dependent X-ray diffraction was used to measure a linear thermal expansion coefficient of 3.85 × 10 -6 K -1 ; this value is very close to prototyped semiconductors such as GaN, which underscores the promise of BAs for cooling high power and high frequency electronics. We also performed ab initio theory calculations and observed good agreement between the experimental and theoretical results. Importantly, this work aims to build a database (Table 1) for the basic physical properties of BAs with the expectation that this semiconductor will inspire broad research and applications in electronics, photonics, and mechanics.

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Electronic band structure and optical properties of boron arsenide

Cited by 26 publications

References 59 publications

Finite temperature optoelectronic properties of BAs from first principles

Finite temperature optoelectronic properties of BAs from first principles

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

Basic physical properties of cubic boron arsenide

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