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8348635 
Journal Article 
Ultrahigh Thermoelectric Performance Realized in Black Phosphorus System by Favorable Band Engineering through Group VA Doping 
Duan, S; Cui, Y; Chen, X; Yi, W; Liu, Y; Liu, X 
2019 
Yes 
Advanced Functional Materials
ISSN: 1616-301X
EISSN: 1616-3028 
WILEY-V C H VERLAG GMBH 
WEINHEIM 
29 
38 
1904346 
English 
WOS:000478453400001 
Black phosphorus (BP) has emerged as a promising thermoelectric candidate because of its strong electronic and thermal anisotropy, suggesting a large σ/κ ratio can be realized by controlling carrier transport orientation for a potentially high ZT. Nevertheless, to date, low conversion efficiency (ZT ≈0.08, 300 K) and poor stability of BP remain the major issues that have hampered its practical applications. This work reports a material family in simple composition XP7, XP3, and XP (X = N, As, Sb, Bi) with high-performance thermoelectric properties by first-principles calculations. Strikingly, an ultrahigh ZT up to 1.21 at 300 K is achieved in p-type BiP7 with an optimal carrier concentration of 5.48 × 1019 cm−3 and ZT in n-type NP3 can reach up to ≈0.87 at the electron concentration of 3.67 × 1019 cm−3 along the zigzag direction, owing to their enhanced density of states and multivalley band structures around the Fermi level through the resonant effects of VA guest and host atoms. Additionally, the calculations demonstrate further improvement in thermoelectric performance of pristine BP by ≈4.8 and 4.5 times at 800 K in p-type NP and n-type NP3, respectively. Considering the high stability, current results indicate that N–P based systems are highly promising for novel metal-free, nontoxic, and ultralight thermoelectrics. © 2019 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim 
band engineering; black phosphorus; DFT calculation; thermoelectric performance