Synthesis and Characterization of a p-Type Boron Arsenide Photoelectrode

Wang, Shijun; Swingle, Sarah F.; Ye, Heechang; Fan, Fu Ren F.; Cowley, Alan H.; Bard, Allen J.

doi:10.1021/ja301765v

Cited by 88 publications

(74 citation statements)

References 11 publications

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“…Our calculated, indirect band gap of zb-BAs, from U-X, is 1.48 eV, which is in perfect agreement with the experimental value of 1.46 6 0.02 eV. 8 We calculated the direct band gap at U to be 3.30 eV, as shown in Table I. The minimum of the conduction band is between the U and X point, much closer to the latter.…”

Section: Resultssupporting

confidence: 86%

“…We could not determine from the article, however, whether or not the gap is direct. A recent work of Wang and his group 8 reported an indirect, experimental band gap of 1.46 6 0.02 eV for zb-BAs. They prepared a p-type boron arsenide photoelectrode, from a material consisting of a thin layer of boron arsenide on a boron substrate, in order to measure the gap given above.…”

Section: Introductionmentioning

confidence: 97%

“…This unusual behavior is attributed to the absence of p electrons in the core of the B atom and its small size. 7 In a recent experimental work 8 by Wang Shijun and his group, BAs was used as a p-type electrode and described as a suitable candidate for the photo-electrochemical and photovoltaic applications.…”

Section: Introductionmentioning

confidence: 99%

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Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

Nwigboji

Malozovsky

Franklin³

et al. 2016

Journal of Applied Physics

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We present the results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide. We utilized the local density approximation potential of Ceperley and Alder, as parameterized by Vosko and his group, the linear combination of Gaussian orbitals formalism, and the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), in carrying out our completely self-consistent calculations. With this method, the results of our calculations have the full, physical content of density functional theory (DFT). Our results include electronic energy bands, densities of states, effective masses, and the bulk modulus. Our calculated, indirect band gap of 1.48 eV, from Γ to a conduction band minimum close to X, for the room temperature lattice constant of 4.777 Å, is in an excellent agreement with the experimental value of 1.46 ± 0.02 eV. We thoroughly explain the reasons for the excellent agreement between our findings and corresponding, experimental ones. This work provides a confirmation of the capability of DFT to describe accurately properties of materials, if the computations adhere strictly to the conditions of validity of DFT, as done by the BZW-EF method.

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Section: Resultssupporting

confidence: 86%

Section: Introductionmentioning

confidence: 97%

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Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

Nwigboji

Malozovsky

Franklin³

et al. 2016

Journal of Applied Physics

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“…All the measured values correspond to materials with naturally occurring isotope concentrations [27]. We note that no measurements of for BAs and BSb have been reported to date; however, crystals of cubic BAs have been grown [28][29][30]. nat for BN, BP and BAs are higher than those of other non-carbon based high materials.…”

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confidence: 77%

Keeping it Cool

Uher¹

2013

Physics

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We have calculated the thermal conductivities ( ) of cubic III-V boron compounds using a predictive first principles approach. Boron arsenide is found to have a remarkable room temperature over 2000 W m À1 K À1 ; this is comparable to those in diamond and graphite, which are the highest bulk values known. We trace this behavior in boron arsenide to an interplay of certain basic vibrational properties that lie outside of the conventional guidelines in searching for high materials, and to relatively weak phononisotope scattering. We also find that cubic boron nitride and boron antimonide will have high with isotopic purification. This work provides new insight into the nature of thermal transport at a quantitative level and predicts a new ultrahigh material of potential interest for passive cooling applications. DOI: 10.1103/PhysRevLett.111.025901 PACS numbers: 66.70.Àf, 63.20.kg, 71.15.Àm As microelectronic devices become smaller, faster, and more powerful, thermal management is becoming a critical challenge in, e.g., microprocessors, LEDs, and high power RF devices. As a result, the ability to identify and understand materials with high thermal conductivities ( ) is becoming increasingly important [1]. Carbon based materials, including diamond and graphite, have long been recognized as having the highest of any bulk material with room temperature (RT) values around 2000 W m À1 K À1 [2,3]. Other high materials, such as copper, are not even close, having four to five times smaller values [4]. However, diamond is scarce and its synthetic fabrication suffers from slow growth rates, high cost, and low quality [5]. Thus it is of current interest to identify new materials with ultrahigh thermal conductivities.Commonly accepted criteria [4] to guide the search for high nonmetallic crystals include (i) simple crystal structure, (ii) low average atomic mass, M av , (iii) strong interatomic bonding, and (iv) low anharmonicity. Items (ii) and (iii) imply a large Debye temperature, D , and give the frequently used rule of thumb that decreases with increasing M av and with decreasing D . However, little progress has been made over the years in identifying new high materials.Until recently fully microscopic, parameter-free computational materials techniques for electronic properties have been more advanced than are those for thermal transport. In the last few years quantitative ab initio techniques have been developed for thermal transport [6-12], and we have made contributions to this development [6,7,12]. These techniques open the way to a fuller understanding of the key physical features in thermal transport and to the ability to predict accurately the of new materials. Here, we present quantitative, first principles calculations of for the class of boron based cubic III-V compounds, boron nitride (BN), boron phosphide (BP), boron arsenide (BAs), and boron antimonide (BSb), referred to collectively as BX compounds. We find that BAs has an exceptionally high RT above 2000 W m À1 K À1 , which is comparable to that of the ...

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“…1(a)], belong to the group of III-V semiconductors, having been of great importance for electronic and optoelectronic applications [1][2][3][4][5][6][7][8]. BAs has recently received special attention, as it has been predicted from the first-principles approach to have a remarkably high value of thermal conductivity (κ) at room temperature (2240 W m −1 K −1 ), comparable to that of diamond [9].…”

Section: Introductionmentioning

confidence: 99%

First-principles prediction of stabilities and instabilities of compounds and alloys in the ternary B-As-P system

2017

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We examine the thermodynamic stability of compounds and alloys in the ternary B-As-P system theoretically using first-principles calculations. We demonstrate that the icosahedral B 12 As 2 is the only stable compound in the binary B-As system, while the zinc-blende BAs is thermodynamically unstable with respect to B 12 As 2 and the pure arsenic phase at 0 K, and increasingly so at higher temperature, suggesting that BAs may merely exist as a metastable phase. On the contrary, in the binary B-P system, both zinc-blende BP and icosahedral B 12 P 2 are predicted to be stable. As for the binary As-P system, As 1−x P x disordered alloys are predicted at elevated temperature-for example, a disordered solid solution of up to ∼75 at.% As in black phosphorus as well as a small solubility of ∼1 at.% P in gray arsenic at T = 750 K, together with the presence of miscibility gaps. The calculated large solubility of As in black phosphorus explains the experimental syntheses of black-phosphorus-type As 1−x P x alloys with tunable compositions, recently reported in the literature. We investigate the phase stabilities in the ternary B-As-P system and demonstrate a high tendency for a formation of alloys in the icosahedral B 12 (As 1−x P x ) 2 structure by intermixing of As and P atoms at the diatomic chain sites. The phase diagram displays noticeable mutual solubility of the icosahedral subpnictides in each other even at room temperature as well as a closure of a pseudobinary miscibility gap around 900 K. As for pseudobinary BAs 1−x P x alloys, only a tiny amount of BAs is predicted to be able to dissolve in BP to form the BAs 1−x P x disordered alloys at elevated temperature. For example, less than 5% of BAs can dissolve in BP at T = 1000 K. The small solubility limit of BAs in BP is attributed to the thermodynamic instability of BAs with respect to B 12 As 2 and As.

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Synthesis and Characterization of a p-Type Boron Arsenide Photoelectrode

Cited by 88 publications

References 11 publications

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

Keeping it Cool

First-principles prediction of stabilities and instabilities of compounds and alloys in the ternary B-As-P system

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