First-Principles Investigation on the Electromechanical Properties of Monolayer 1H Pb-Dichalcogenides

Nguyen Hoang Linh; Nguyen Minh Son; Tran The Quang; Nguyen Van Hoi; Vuong Thanh; Do Van Truong

doi:10.3740/MRSK.2023.33.5.189

All Issue

2023 Vol.33, Issue 5 Preview Page Next Page

Research Paper

First-Principles Investigation on the Electromechanical Properties of Monolayer 1H Pb-Dichalcogenides

27 May 2023. pp. 189-194

PDF XML

Abstract

This study uses first-principles calculations to investigate the mechanical properties and effect of strain on the electronic properties of the 2D material 1H-PbX₂ (X: S, Se). Firstly, the stability of the 1H Pb-dichalcogenide structures was evaluated using Born’s criteria. The obtained results show that the 1H-PbS₂ material possesses the greatest ideal strength of 3.48 N/m, with 3.68 N/m for 1H-PbSe₂ in biaxial strain. In addition, 1H-PbS₂ and 1H-PbSe₂ are direct semiconductors at equilibrium with band gaps of 2.30 eV and 1.90 eV, respectively. The band gap was investigated and remained almost unchanged under the strain ε_xx but altered significantly at strains ε_yy and ε_bia. At the fracture strain in the biaxial direction (19 %), the band gap of 1H-PbS₂ decreases about 60 %, and that of 1H-PbSe₂ decreases about 50 %. 1H-PbS₂ and 1H-PbSe₂ can convert from direct to indirect semiconductor under the strain ε_yy. Our findings reveal that the two structures have significant potential for application in nanoelectronic devices.

Keywords

2D material

band gap

semiconductor materials

mechanical properties

ideal strength

References

M. Devi and A. Kumar, Mater. Res. Bull., 97, 207 (2018). 10.1016/j.materresbull.2017.09.010

K. S. Novoselov, V. I. Fal'ko, L. Colombo, P. R. Gellert, M. G. Schwab and K. Kim, Nature, 490, 192 (2012). 10.1038/nature1145823060189

A. L. Elías, N. Perea-López, A. Castro-Beltrán, A. Berkdemir, R. Lv, S. Feng, A. D. Long, T. Hayashi, Y. A. Kim, M. Endo, H. R. Gutiérrez, N. R. Pradhan, L. Balicas, T. E. Mallouk, F. López-Urías, H. Terrones and M. Terrones, ACS Nano, 7, 5235 (2013). 10.1021/nn400971k23647141

B. Ge, B. Chen and L. Li, Appl. Surf. Sci., 550, 149177 (2021). 10.1016/j.apsusc.2021.149177

M. S. Sokolikova and C. Mattevi, Chem. Soc. Rev., 49, 3952 (2020). 10.1039/D0CS00143K32452481

V. Van Thanh, N. T. Hung and D. Van Truong, RSC Adv., 8, 38667 (2018). 10.1039/C8RA08248K35559053PMC9090621

M. Isa Khan, A. Majid, N. Ashraf and I. Ullah, Phys. Chem. Chem. Phys., 22, 3304 (2020). 10.1039/C9CP06626H31971185

E. Gourmelon, O. Lignier, H. Hadouda, G. Couturier, J. C. Bernde, J. Tedd, J. Pouzet and J. Salardenne, Sol. Energy Mater. Sol. Cells, 46, 115 (1997). 10.1016/S0927-0248(96)00096-7

V. K. Sangwan and M. C. Hersam, Annu. Rev. Phys. Chem., 69, 299 (2018). 10.1146/annurev-physchem-050317-02135329463170

M. Y. Qian, Z. L. Yu, Q. Wan, P. B. He, B. Liu, J. L. Yang, C. M. Xu and M. Q. Cai, Phys. Status Solidi RRL, 14, 2000016 (2020). 10.1002/pssr.202000016

T. Kocabas, D. Cakir and C. Sevik, J. Phys.: Condens. Matter, 33, 115705 (2021). 10.1088/1361-648X/abd3da33416052

B. Ul Haq, S. AlFaify, R. Ahmed, A. Laref, Q. Mahmood and E. Algrafy, Appl. Surf. Sci., 525, 146521 (2020). 10.1016/j.apsusc.2020.146521

W. Jin, J. Pang, L. Yue, M. Xie, X. Kuang and C. Lu, J. Phys. Chem. Lett., 13, 10494 (2022). 10.1021/acs.jpclett.2c0276036326679

Y. I. Ravich, B. A. Efimova and I. A. Smirnov, Semiconducting Lead Chalcogenides, 1st ed., p.149, Springer, New York (1970). 10.1007/978-1-4684-8607-0_5

J. Xu, S. Lai, M. Hu, S. Ge, R. Xie, F. Li, D. Hua, H. Xu, H. Zhou, R. Wu, J. Fu, Y. Qiu, J. He, C. Li, H. Liu, Y. Liu, J. Sun, X. Liu and J. Luo, Small Methods, 4, 2000567 (2020). 10.1002/smtd.202000567

N. Choudhary, M. A. Islam, J. H. Kim, T.-J. Ko, A. Schropp, L. Hurtado, D. Weitzman, L. Zhai and Y. Jung, Nano Today, 19, 16 (2018). 10.1016/j.nantod.2018.02.007

M. Morales, R. Clay, C. Pierleoni and D. Ceperley, Entropy, 16, 287 (2013). 10.3390/e16010287

G. Kresse and J. Furthmüller, Phys. Rev. B, 54, 11169 (1996). 10.1103/PhysRevB.54.111699984901

P. P. John, B. Kieron and E. Matthias, Phys. Rev. Lett., 77, 3865 (1996). 10.1103/PhysRevLett.77.386510062328

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari and R. M. Wentzcovitch, J. Phys.: Condens. Matter, 21, 395502 (2009). 10.1088/0953-8984/21/39/39550221832390

H. J. Monkhorst and J. D. Pack, Phys. Rev. B, 13, 5188 (1976). 10.1103/PhysRevB.13.5188

C. G. Broyden, J. Inst. Math. Appl., 6, 76 (1969). 10.1093/imamat/6.1.76

A. Dal Corso, J. Phys.: Condens. Matter, 28, 075401 (2016). 10.1088/0953-8984/28/7/07540126809146

V. V. Thanh, D. V. Truong and N. Tuan Hung, Phys. Chem. Chem. Phys., 21, 22377 (2019). 10.1039/C9CP03129D31577295

F. Mouhat and F.-X. Coudert, Phys. Rev. B, 90, 224104 (2014). 10.1103/PhysRevB.90.224104

V. V. Tuan, N. H. Nguyen, A. L. A., Y. K. Q., V. L. Chu, I. K. A., V. P. Huynh and V. H. Nguyen, RSC Adv., 12, 7973 (2022). 10.1039/D1RA09458K35424776PMC8982447

V. V. Thanh, N. D. Van, D. V. Truong, R. Saito and N. T. Hung, Appl. Surf. Sci., 526, 146730 (2020). 10.1016/j.apsusc.2020.146730

Q. Peng, W. Ji and S. De, Comput. Mater. Sci., 56, 11 (2012). 10.1016/j.commatsci.2011.12.029

Information

Publisher :Materials Research Society of Korea
Publisher(Ko) :한국재료학회
Journal Title :Korean Journal of Materials Research
Journal Title(Ko) :한국재료학회지
Volume : 33
No :5
Pages :189-194
Received Date : 2022-08-03
Revised Date : 2023-03-08
Accepted Date : 2023-04-04
DOI :https://doi.org/10.3740/MRSK.2023.33.5.189

Korean Journal of Materials Research ISSN:1225-0562(Print) 2287-7258(Online) 한국재료학회지

All Issue