Boron Phosphide, a III–V Compound of Zinc-Blende Structure

Popper, P.; Ingles, T. A.

doi:10.1038/1791075a0

Cited by 82 publications

(33 citation statements)

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“…The BP bulk has a zinc blende crystalline structure, as shown in Fig.1(a). The optimized lattice constant of BP bulk is 4.547Å with PBE functional, agreeing well with the experimental results of 4.550Å [44]. Then, the band structures of BP bulk are calculated with HSE06 method, as shown in Fig.2.…”

Section: Resultssupporting

confidence: 77%

First-Principles Study on Electronic and Optical Properties of Graphene-Like Boron Phosphide Sheets

Wang¹,

Wu²

2015

Chinese Journal of Chemical Physics

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Two-dimensional semiconducting materials with moderate band gap and high carrier mobility have a wide range of applications for electronics and optoelectronics in nanoscale. On the basis of first-principles calculations, we perform a comprehensive study on the electronics and optical properties of graphene-like boron phosphide (BP) sheets. The global structure search and first-principles based molecular dynamic simulation indicate that two-dimensional BP sheet has a graphene-like global minimum structure with high stability. BP monolayer is semiconductor with a direct band gap of 1.37 eV, which reduces with the number of layers. Moreover, the band gaps of BP sheets are insensitive to the applied uniaxial strain. The calculated mobility of electrons in BP monolayer is as high as 10 6 cm 2 /(V•s). Lastly, the MoS 2 /BP van der Waals heterobilayers are investigated for photovoltaic applications, and their power conversion efficiencies are estimated to be in the range of 17.7%−19.7%. This study implies the potential applications of graphene-like BP sheets for electronic and optoelectronic devices in nanoscale.

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Section: Resultssupporting

confidence: 77%

First-Principles Study on Electronic and Optical Properties of Graphene-Like Boron Phosphide Sheets

Wang¹,

Wu²

2015

Chinese Journal of Chemical Physics

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“…Although BP is abundant in nature in the zincblende phase, it can also be found in rocksalt and b-Sn phases. 20,21 Moreover, the synthesis of cubic BP via a benzene-thermal reaction of boron powder and phosphorus trichloride with metallic lithium or sodium was achieved by Gu et al 22 In addition to bulk BP, recent studies have revealed the importance of nanostructured BP for technological applications. Synthesis of nanosized BP structures and the demonstration of BP-based electrodes for sensitized liquid junction photovoltaic solar cells were reported by Schroten et al 23 Stability, functionalization and various applications of BP nanotubes (NTs) were also studied.…”

Section: Introductionmentioning

confidence: 99%

Realization of a p–n junction in a single layer boron-phosphide

Çakır

Kecik

Şahin

et al. 2015

Phys. Chem. Chem. Phys.

122

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Two-dimensional (2D) materials have attracted growing interest due to their potential use in the next generation of nanoelectronic and optoelectronic applications. On the basis of first-principles calculations based on density functional theory, we first investigate the electronic and mechanical properties of single layer boron phosphide (h-BP). Our calculations show that h-BP is a mechanically stable 2D material with a direct band gap of 0.9 eV at the K-point, promising for both electronic and optoelectronic applications. We next investigate the electron transport properties of a p-n junction constructed from single layer boron phosphide (h-BP) using the non-equilibrium Green's function formalism. The n-and p-type doping of BP are achieved by substitutional doping of B with C and P with Si, respectively. C(Si) substitutional doping creates donor (acceptor) states close to the conduction (valence) band edge of BP, which are essential to construct an efficient p-n junction. By modifying the structure and doping concentration, it is possible to tune the electronic and transport properties of the p-n junction which exhibits not only diode characteristics with a large current rectification but also negative differential resistance (NDR). The degree of NDR can be easily tuned via device engineering.

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“…After this work was submitted for publication, the authors were informed that the preparation of BP had been mentioned briefly by Popper & Ingles (1957). In the determination of crystal structures, precise measurements of the intensity of diffraction peaks are necessary for resolution of detail.…”

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confidence: 99%