Tunable electronic and optical properties of new two-dimensional Blue P/MoSe2 van der Waals heterostructures with the potential for photocatalysis applications

被引:5
作者
Shang, Zhenxiao [1 ]
Wang, Kaimei [1 ]
Li, Menghong [1 ]
机构
[1] Shandong Univ Technol, Sch Resources & Environm Engn, Zibo 255000, Peoples R China
基金
中国国家自然科学基金;
关键词
Electronic structure; First principles study; Band gap; Blue Phosphorene/MoSe2; Work function; Charge density difference; THERMOELECTRIC PROPERTIES;
D O I
10.1016/j.cplett.2021.138740
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Strain modulation is one of the most popular tuning methods for the electronic properties of low-dimensional systems. In the present work, by using first principles study, strain engineering is used to module the band gap transition of two novel van der Waals (vdW) heterostructures based on two-dimensional (2D) Blue P (Blue Phosphorene) supported on MoSe2, producing Blue P-MoSe2 systems. The Blue P-MoSe2 vdW heterostructures could withstand 8% of the applied tensile strain. The electronic structure of the Blue P-MoSe2 vdW heterostructures could be changed effectively under the tensile force. The band gap changed from direct to indirect under the strain and could be tuned in the range of 0.075-1.284 eV. At approximately -4% of the applied strain, there was a transition of the valence band maximum (VBM). A wider range of light absorption could be obtained under the strain. Furthermore, MoSe2 acts as an electron-donating layer in the Blue P-MoSe2 vdW heterostructure, and the potential drop across the interface can generate a large built-in electric field across the interface; this electric field plays a crucial role in preventing the recombination of photogenerated charges. Our results provide a prospect for the future applications of two-dimensional materials in electronic and optoelectronic devices.
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页数:6
相关论文
共 39 条
[1]  
[Anonymous], 2019, ADV MATER INTERFACES, V6
[2]   A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1372-1377
[3]   Elastic Gauge Fields in Weyl Semimetals [J].
Cortijo, Alberto ;
Ferreiros, Yago ;
Landsteiner, Karl ;
Vozmediano, Maria A. H. .
PHYSICAL REVIEW LETTERS, 2015, 115 (17)
[4]   Electronic and optical properties of van der Waals heterostructures of g-GaN and transition metal dichalcogenides [J].
Cui, Zhen ;
Ren, Kai ;
Zhao, Yiming ;
Wang, Xia ;
Shu, Huabing ;
Yu, Jin ;
Tang, Wencheng ;
Sun, Minglei .
APPLIED SURFACE SCIENCE, 2019, 492 :513-519
[5]   First principles study of structural, vibrational and electronic properties of graphene-like MX2 (M=Mo, Nb, W, Ta; X=S, Se, Te) monolayers [J].
Ding, Yi ;
Wang, Yanli ;
Ni, Jun ;
Shi, Lin ;
Shi, Siqi ;
Tang, Weihua .
PHYSICA B-CONDENSED MATTER, 2011, 406 (11) :2254-2260
[6]   Ultrathin MoS2(1-x)Se2x Alloy Nanoflakes For Electrocatalytic Hydrogen Evolution Reaction [J].
Gong, Qiufang ;
Cheng, Liang ;
Liu, Changhai ;
Zhang, Mei ;
Feng, Qingliang ;
Ye, Hualin ;
Zeng, Min ;
Xie, Liming ;
Liu, Zhuang ;
Li, Yanguang .
ACS CATALYSIS, 2015, 5 (04) :2213-2219
[7]   Semiempirical GGA-type density functional constructed with a long-range dispersion correction [J].
Grimme, Stefan .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2006, 27 (15) :1787-1799
[8]   Hydrogenation-induced atomic stripes on the 2H-MoS2 surface [J].
Han, Sang Wook ;
Yun, Won Seok ;
Lee, J. D. ;
Hwang, Y. H. ;
Baik, J. ;
Shin, H. J. ;
Lee, Wang G. ;
Park, Young S. ;
Kim, Kwang S. .
PHYSICAL REVIEW B, 2015, 92 (24)
[9]   Nitrogen-doped MoS2/carbon as highly oxygen-permeable and stable catalysts for oxygen reduction reaction in microbial fuel cells [J].
Hao, Liang ;
Yu, Jia ;
Xu, Xin ;
Yang, Liu ;
Xing, Zipeng ;
Dai, Ying ;
Sun, Ye ;
Zou, Jinlong .
JOURNAL OF POWER SOURCES, 2017, 339 :68-79
[10]   Nanoscale holographic interferometry for strain measurements in electronic devices [J].
Hytch, Martin ;
Houdellier, Florent ;
Hue, Florian ;
Snoeck, Etienne .
NATURE, 2008, 453 (7198) :1086-U5