磷烯/AsP范德华异质结热电性能的第一性原理研究

doi:10.11896/cldb.25040082

Abstract
Figure/Table
References
Related Citation (15)

Download:

Full Text ( PDF ) (18471KB)
Export: BibTeX | EndNote (RIS)

Abstract This study systematically investigates the thermoelectric properties of two-dimensional phosphorene/AsP van der Waals heterostructures. The investigation is based on density functional theory first-principles calculations and the Boltzmann transport equation under the relaxation time approximation. The results demonstrate that the phosphorene/AsP heterostructure exhibits dynamic stability as an indirect bandgap semiconductor (1.15 eV) with type-Ⅰ band alignment, as confirmed by band structure analysis and phonon spectra. The bandgap characteristics can be effectively modulated through strain engineering, external electric fields, and adjustments in interlayer distance. From a mechanical perspective, the heterostructure displays a noteworthy degree of flexibility and an impressive capacity for energy absorption. Regarding electrical transport properties, the p-type phosphorene/AsP heterostructure achieves a maximum power factor of 384.73 mW·m^-1·K^-2 at 900 K, which is consi-derably higher than that of individual intrinsic monolayers. Concerning thermal conductivities, the values measured in the armchair and zigzag directions are notably low, at 5.21 W·m^-1·K^-1 and 22.08 W·m^-1·K^-1, respectively, at 300 K. These values represent a 10% to 50% reduction compared to the conductivities of monolayer constituents. The heterostructure benefits from the synergistic optimization of electrical and thermal transport properties, achieving maximum thermoelectric figures of merit of 2.15 and 2.70 along the armchair and zigzag directions at 900 K, respectively. These superior performance metrics provide a theoretical foundation for the application of high-efficiency thermoelectric devices based on two-dimensional van der Waals heterostructures.

Key words： phosphorene AsP thermoelectric property heterojunction first-principles

Received: 10 May 2026 Published: Online: 2026-05-18

CLC number:	TG132
	TQ216

	Service
	E-mail this article
	Add to my bookshelf
	Add to citation manager
	E-mail Alert
	RSS
	Articles by authors
	WANG Chengjiang
	GUO Zhihao
	WANG Qinghui
	SHEN Xiangwei
	LI Shixing
	LI Yasha

Cite this article:

WANG Chengjiang,GUO Zhihao,WANG Qinghui, et al. First-principles Study on the Thermoelectric Properties of Phosphorene/AsP van der Waals Heterojunctions[J]. Materials Reports, 2026, 40(9): 25040082-8.

URL:

https://www.mater-rep.com/EN/10.11896/cldb.25040082 OR https://www.mater-rep.com/EN/Y2026/V40/I9/25040082

1 Forman C, Muritala K I, Pardemann R, et al.Renewable and Sustai-nable Energy Reviews, 2016, 57, 1568.
2 Wolf M, Hinterding R, Feldhoff A.Entropy, 2019, 21(11), 1058.
3 Zhao L D, Mercouri K.Journal of Materiomics, 2016, 2(2), 101.
4 Wei J T, Yang L L, Ma Z, et al.Journal of Materials Science, 2020, 55, 12642.
5 Wei S M, Wang C J, Yuan X H, et al.Electronic Components and Materials, 2024, 43(5), 565 (in Chinese).
魏诗蒙, 王成江, 袁小红, 等.电子元件与材料, 2024, 43(5), 565.
6 Wang C J, Wang L W, Xiang S Y, et al.Journal of Atomic and Molecular Physics, 2023, 40(5), 39 (in Chinese).
王成江, 王凌威, 项思雅, 等.原子与分子物理学报, 2023, 40(5), 39.
7 Zhang G, Zhang Y W.Mechanics of Materials, 2015, 91, 382.
8 Yang F, Ng H K, Wu J, et al.Science China Information Sciences, 2023, 66(6), 160408.
9 Aihemaitijiang S, Zhang B, Dong J W, et al.Physica B: Condensed Matter, 2024, 673, 415357.
10 He C, Li Y L, Sun Z G, et al.Physica E: Low-dimensional Systems and Nanostructures, 2022, 143, 115333.
11 Robin A S, Carvalho A, Castor N.Physical Review Letters, 2014, 112(17), 176801.
12 Zhang Y L, Wang J H, Liu Q, et al.APL Materials, 2020, 8(12), 120903.
13 Sun J, Lin N, Ren H, et al.Physical Chemistry Chemical Physics, 2016, 18(14), 9779.
14 Yang S H, Peng J H, Huang H F, et al.Materials Science in Semiconductor Processing, 2022, 144, 106552.
15 Sun Y J, Shuai Z G, Wang D.Physical Chemistry Chemical Physics, 2018, 20(20), 14024.
16 Rui G, Zdenek S, Martin P.Angewandte Chemie International Edition, 2017, 56(28), 8052.
17 Zhao J, Zheng H.Advanced Materials Interfaces, 2021, 8(6), 2001555.
18 Kresse G, Furthmüller J.Physical Review B, 1996, 54(16), 11169.
19 Perdew J P, Burke K, Ernzerhof M.Physical Review Letters, 1996, 77(18), 3865.
20 Stefan G, Jens A, Stephan E, et al.The Journal of Chemical Physics, 2010, 132(15), 154104.
21 Chadi D J.Physical Review B, 1977, 16(4), 1746.
22 Madsen G K H, Singh D J.Computer Physics Communications, 2006, 175(1), 67.
23 Bardeen J, Shockley W.Physical Review Letters, 1950, 80(1), 72.
24 Li W, Carrete J, Katcho A N, et al.Computer Physics Communications, 2014, 185(6), 1747.
25 Zhu B C, Bao L, Zeng L, et al.Materials Today Communication, 2025, 42, 111593.
26 Sheng X X, Chen S, Kang W B, et al.Materials Today Communication, 2022, 31, 103313.
27 Xiong W Q, Huang K X, Yuan S J.Journal of Materials Chemistry C, 2019, 7, 13418.
28 Wei Q, Peng X H.Applied Physics Letters, 2014, 104(25), 251915.
29 Lei S T, Cao Q, Geng X, et al.Crystal, 2018, 8(12), 465.
30 Yuan J H, Yu N N, Xie K H, et al.Physical Review B: Condensed Matter and Materials Physics, 2012, 85(23), 235407.
31 Peter H.Nanotechnology, 2017, 28(6), 064002.
32 Sun X, Wang Z.Applied Surface Science, 2018, 427, 189.
33 Chen G X, Chen X N, Wang D D, et al.Physica E:Low-dimensional Systems and Nanostructures, 2022, 138, 115109.
34 Santanu P, Tanbir A, Sakila K, et al.ACS Applied Energy Materials, 2023, 6(15), 7737.
35 Etienne G, Frederic F, Vincent G, et al.Nano Letters, 2019, 19(11), 8303.
36 Wu H Y, Yang K, Si Y, et al.Physica Status Solidi-Rapid Research Letters, 2019, 13, 1800565.
37 Neamen D A.Semiconductor physics and devices: basic principles, 4th ed, McGraw-Hill, USA, 2012.
38 He H W.Journal of Advances in Physical Chemistry, 2024, 13(2), 225 (in Chinese).
何文海.物理化学进展, 2024, 13(2), 225.
39 Heremans P J, Jovovic V, Toberer S E, et al.Science, 2008, 321(5888), 554.
40 Hu R, Zhou Z Z, Sheng C Y, et al.Physical Chemistry Chemical Physics, 2020, 22(39), 22390.
41 Jonson M, Mahan G D.Physical Review B, 1980, 21, 4223.
42 Qin G Z, Yan Q B, Qin Z Z, et al.Physical Chemistry Chemical Physics, 2015, 17(7), 4854.
43 Broido D A, Ward A, Mingo N.Physical Review B, 2005, 72(1), 014308.