材料科学
黑磷
兴奋剂
热电效应
费米能级
之字形的
密度泛函理论
热稳定性
热电材料
各向异性
光电子学
凝聚态物理
电子
纳米技术
复合材料
化学工程
热力学
计算化学
热导率
光学
工程类
物理
化学
量子力学
数学
几何学
作者
Shuai Duan,Yangfan Cui,Xin Chen,Wencai Yi,Yunxian Liu,Xiaobing Liu
标识
DOI:10.1002/adfm.201904346
摘要
Abstract 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 XP 7 , XP 3 , 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 BiP 7 with an optimal carrier concentration of 5.48 × 10 19 cm −3 and ZT in n‐type NP 3 can reach up to ≈0.87 at the electron concentration of 3.67 × 10 19 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 NP 3 , respectively. Considering the high stability, current results indicate that N–P based systems are highly promising for novel metal‐free, nontoxic, and ultralight thermoelectrics.
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