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WIREs Comput Mol Sci
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Phosphorene: what can we know from computations?

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The past year has witnessed the fast growth of investigations on monolayer and few‐layer black phosphorous, termed as ‘phosphorene.’ The intrinsic mechanical, electronic, thermal, and optical properties of phosphorene, which have mainly been revealed by computations, endow it with significant potential applications to the fields of electronics, optoelectronics, thermoelectrics, catalysis, and energy storage. In this overview, we summarize the computational investigations on phosphorene from aspects of inherent quality, properties, potential applications, and new allotropes, and manage to interpret what we can know about phosphorene from computations. We hope that this overview would help better understand phosphorene and provide guidance for experimental and computational colleagues to further investigate phosphorene and other novel two‐dimensional materials. WIREs Comput Mol Sci 2016, 6:5–19. doi: 10.1002/wcms.1234

(a) Schematic of two‐dimensional (2D) phosphorene with armchair, zigzag, and diagonal directions labeled. Structure of zigzag phosphorene nanoribbon (b), armchair phosphorene nanoribbon (c), and diagonal phosphorene nanoribbon (d); (e) Variation of band gap with increasing the ribbon width for zPNR, aPNR, and dPNR with hydrogen termination, respectively; (f) Band gap and effective electron mass (m * e) and hole mass (m * h) of H‐aPNRs as functions of elastic strain. (Reproduced with permissions from Ref Copyright 2014 American Chemical Society)
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Band structure of 4‐layer phosphorene under external electric field of (a) 0 V/Å, (b) 0.3 V/Å, (c) 0.45 V/Å, and (d) 0.6 V/Å at PBE level. (Reproduced with permissions from Ref Copyright 2015 American Chemical Society)
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The band gap of phosphorene as a function of the applied uniaxial strain along zigzag (a) and armchair (b) directions. Zones I, II, III, IV, V, VI, VII, and VIII are divided by the direct (d) or indirect (in) band gap of phopshorene under corresponding uniaxial strain.(c) Electronic band gap ( E gap P B E , E gap H S E 06 and E gap G 0 W 0 ), optical gap (E opt), and exciton‐binding energy (E exc) of phosphorene as a function of biaxial strain for different exchange‐correlation functionals. (d) Frequencies of modes Ag 1, B2g, and Ag 2, for phosphorene under uniaxial strain. Raman spectra of phosphorene under uniaxial strain along armchair (e) and zigzag (f) directions. (Reproduced with permissions from Ref Copyright 2014 American Physical Society; Ref Copyright 2014 American Physical Society; Ref Copyright 2014 AIP Publishing LLC)
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(a) Photoluminescence (PL) spectra of few layer phosphorene and (b) band gap of few‐layer phosphorene from PL measurements and computations. (Reproduced with permissions from Ref Copyright 2014 American Chemical Society)
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(a) Structure schematic of two‐dimensional (2D) phosphorene in the top (left) and side (right) views. The unit cell is labeled in dashed blue lines; (b) DFT band structure of 2D phosphorene and the corresponding Brillouin zone. (Reproduced with permission from Ref Copyright 2014 American Chemical Society)
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Schematics of β‐P (a), γ‐P (b), and δ‐P (c) monolayer in top and side views. In each schematic, the P atoms in top layer are assigned by dark atoms and light atoms denote P in bottom layer. Band structure of β‐P (d), γ‐P (e), and δ‐P (f) monolayer. (Reproduced with permissions from Ref Copyright 2014 American Physical Society; Ref Copyright 2014 American Physical Society)
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Diffusion path of Li on phosphorene along the armchair (a and b) and zigzag directions (c and d) from the top and side view; Energy profiles for Li diffusion on phosphorene along armchair and zigzag directions (e). (Reproduced with permissions from Ref Copyright 2015 American Chemical Society)
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