Adsorption Behavior of Nucleobases on Doped MoS2 Monolayer: A DFT Study

Yang, Huiru1; Liu, Yang1; Gao, Chenshan1; Meng, Lei2; Liu, Yufei1,3; Tang, Xiaosheng1; Ye, Huaiyu4,5

2019

10.1021/acs.jpcc.9b08018

Journal of Physical Chemistry C   影响因子和分区

19327455

1932-7455

Nucleobases detection is important in DNA sequencing, disease testing linked to genes, and disease treatment. In this work, the interactions of nonmetallic element (Si, P, Cl, Se) doped MoS2 monolayer and nucleobases (A, C, G, T, U) have been studied by first-principles based on density functional theory. Their optimal configurations, the corresponding adsorption energies, charge transfer, and electrical properties are calculated. The adsorption strength and charge transfers after doping Si and P are all larger than that of the pristine MoS2. And they are better at distinguishing nucleobases due to the large standard deviations (θ) of five adsorption energies from same substrate. For the Si-MoS2 monolayer, the nucleobases are perpendicular to its surface, with large charge transfer (0.25e to 0.36e) and adsorption energy (-3.16 to-2.43 eV). And the molecules have significant effects on the electrical properties of Si-MoS2, including band dispersion curve and band gap, due to orbital hybridization between the substrate and the molecules. These results show there's chemical adsorption between them, which suggest that Si-MoS2 monolayer can be used as a potential probe platform to detect biomolecule. While physical adsorption occurs between P-MoS2 and nucleobases with moderate adsorption energy (-1.17 to-0.71 eV) and change transfer (0.13 to 0.34e). After absorbing single nucleobase molecule, the conductivity of P-MoS2 changes, which suggest its distinguishability and sensitivity to these molecules. And the predicted recovery times of A, C, G, T and U are 300 ms, 9 s, 49 s, 5 ms, and 0.09 ms at 400 K, respectively, which indicate that P-MoS2 monolayer has a potential application prospect in DNA/RNA sequencing.
Copyright © 2019 American Chemical Society.

SCI ; EI

英语

通讯

[2018YFE0204600] ; National Natural Science Foundation of China[51706029]

Chemistry ; Science & Technology - Other Topics ; Materials Science

Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000505632900021

American Chemical Society

20195107885775

Adsorption ; Biomolecules ; Charge transfer ; Chlorine compounds ; Density functional theory ; DNA sequences ; Energy gap ; Gene encoding ; Layered semiconductors ; Molybdenum compounds ; Monolayers ; Selenium compounds

Biological Materials and Tissue Engineering:461.2 ; Biology:461.9 ; Chemical Reactions:802.2 ; Chemical Operations:802.3 ; Probability Theory:922.1

Web of Science

1.Key Laboratory of Optoelectronic Technology AndSystems, Educ. Min. of China, Chongqing Univ. and College of Optoelectronic Engineering, Chongqing University, Chongqing; 400044, China
2.School of Automation, Wuhan University of Technology, Wuhan; 430070, China
3.Centre for Intelligent Sensing Technology, College of Optoelectronic Engineering, Chongqing University, Chongqing; 400044, China
4.School of Microelectronics, Southern University of Science and Technology, Shenzhen; 518055, China
5.Shenzhen Institute of Wide-Bandgap Semiconductors, No. 1088, Xueyuan Rd., Xili, Nanshan District, Shenzhen, Guangdong, China

Yang, Huiru,Liu, Yang,Gao, Chenshan,et al. Adsorption Behavior of Nucleobases on Doped MoS2 Monolayer: A DFT Study[J]. Journal of Physical Chemistry C,2019,123(51):30949-30957.

Yang, Huiru.,Liu, Yang.,Gao, Chenshan.,Meng, Lei.,Liu, Yufei.,...&Ye, Huaiyu.(2019).Adsorption Behavior of Nucleobases on Doped MoS2 Monolayer: A DFT Study.Journal of Physical Chemistry C,123(51),30949-30957.

Yang, Huiru,et al."Adsorption Behavior of Nucleobases on Doped MoS2 Monolayer: A DFT Study".Journal of Physical Chemistry C 123.51(2019):30949-30957.