{"id":2019,"date":"2026-01-01T10:02:31","date_gmt":"2026-01-01T10:02:31","guid":{"rendered":"https:\/\/aijaps.us\/?p=2019"},"modified":"2026-01-01T10:02:31","modified_gmt":"2026-01-01T10:02:31","slug":"structural-and-electronic-properties-of-silicene-in-the-presence-and-absence-of-vacancy","status":"publish","type":"post","link":"https:\/\/aijaps.us\/?p=2019","title":{"rendered":"structural and electronic properties of silicene in the presence and absence of vacancy"},"content":{"rendered":"

Adnan Rhaif Lahoo Alzayadi <\/strong><\/h3>\n

\u00a0\u00a0 Education Directorate of Al Muthanna<\/strong><\/h3>\n

009647802678867<\/strong><\/h3>\n

adnanalzayadi99@gmail.com)<\/strong><\/h3>\n

Ebrahim Safari\u00a0\u00a0\u00a0 <\/strong><\/h3>\n

\u00a0 Tabriz University <\/strong>–<\/strong> Faculty of Physics<\/strong><\/h3>\n

Abdollahi pour<\/strong><\/h3>\n

\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0<\/strong>\u00a0\u00a0\u00a0\u00a0\u00a0 Tabriz University \/ Faculty of Physics<\/strong><\/h3>\n

\u00a0<\/sup>Abstract:<\/strong><\/p>\n

In this research, the electronic and structural features of silicene nano sheets in the presence of vacancies were investigated according to density functional theory. The calculations were performed using Siesta code and GGA-PBE approximation. Examination of the relaxed structure of silicene monolayers shows that it has a quasi-planar structure. Due to the band structure and total density of states of silicene it can be considered as semi-metal because its energy gap is zero. Examination of the band structure and total density of states of the 2\u00d72 super cells in the presence of a vacancy indicates that the presence of a vacancy has opened the band gap in the silicene structure and its band gap is indirect.<\/p>\n

Key words<\/strong>: Silicene, density functional theory, structural properties, honeycomb structure<\/p>\n

\u00a0<\/strong><\/p>\n

\u0627\u0644\u062e\u0648\u0627\u0635 \u0627\u0644\u0628\u0646\u064a\u0648\u064a\u0629 \u0648\u0627\u0644\u0625\u0644\u0643\u062a\u0631\u0648\u0646\u064a\u0629 \u0644\u0644\u0633\u064a\u0644\u064a\u0633\u064a\u0646 \u0641\u064a \u0648\u062c\u0648\u062f \u0627\u0644\u0634\u0648\u0627\u063a\u0631 \u0648\u063a\u064a\u0627\u0628\u0647\u0627<\/strong><\/h3>\n

\u0639\u062f\u0646\u0627\u0646 \u0631\u0647\u064a\u0641 \u0627\u0644\u0632\u064a\u0627\u062f\u064a<\/strong><\/h3>\n

\u0645\u062f\u064a\u0631\u064a\u0629 \u0627\u0644\u062a\u0639\u0644\u064a\u0645 \u00a0\u0627\u0644\u0645\u062b\u0646\u0649 – \u0627\u0644\u0639\u0631\u0627\u0642<\/strong><\/h3>\n

009647802678867<\/strong><\/h3>\n

adnanalzayadi99@gmail.com<\/strong><\/h3>\n

\u0625\u0628\u0631\u0627\u0647\u064a\u0645 \u0633\u0641\u0627\u0631\u064a<\/strong><\/h3>\n

\u062c\u0627\u0645\u0639\u0629 \u062a\u0628\u0631\u064a\u0632 – \u0643\u0644\u064a\u0629 \u0627\u0644\u0641\u064a\u0632\u064a\u0627\u0621 – \u0627\u064a\u0631\u0627\u0646<\/strong><\/h3>\n

\u0639\u0628\u062f \u0627\u0644\u0644\u0647 \u0628\u0648\u0631<\/strong><\/h3>\n

\u062c\u0627\u0645\u0639\u0629 \u062a\u0628\u0631\u064a\u0632 \/ \u0643\u0644\u064a\u0629 \u0627\u0644\u0641\u064a\u0632\u064a\u0627\u0621- \u0627\u064a\u0631\u0627\u0646<\/strong><\/h3>\n

\u00a0<\/strong><\/h3>\n

\u0645\u0644\u062e\u0635<\/strong>:<\/strong><\/p>\n

\u062a\u0645 \u0641\u064a \u0647\u0630\u0627 \u0627\u0644\u0628\u062d\u062b \u062f\u0631\u0627\u0633\u0629 \u0627\u0644\u062e\u0635\u0627\u0626\u0635 \u0627\u0644\u0625\u0644\u0643\u062a\u0631\u0648\u0646\u064a\u0629 \u0648\u0627\u0644\u062a\u0631\u0643\u064a\u0628\u064a\u0629 \u0644\u0635\u0641\u0627\u0626\u062d \u0627\u0644\u0633\u064a\u0644\u064a\u0633\u064a\u0646 \u0627\u0644\u0646\u0627\u0646\u0648\u064a\u0629 \u0641\u064a \u0648\u062c\u0648\u062f \u0634\u0648\u0627\u063a\u0631 \u0648\u0641\u0642 \u0646\u0638\u0631\u064a\u0629 \u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0648\u0638\u064a\u0641\u064a\u0629. \u062a\u0645 \u0625\u062c\u0631\u0627\u0621 \u0627\u0644\u062d\u0633\u0627\u0628\u0627\u062a \u0628\u0627\u0633\u062a\u062e\u062f\u0627\u0645 \u0643\u0648\u062f Siesta \u0648\u062a\u0642\u0631\u064a\u0628 GGA-PBE. \u064a\u064f\u0638\u0647\u0631 \u0641\u062d\u0635 \u0627\u0644\u0628\u0646\u064a\u0629 \u0627\u0644\u0645\u0631\u064a\u062d\u0629 \u0644\u0637\u0628\u0642\u0627\u062a \u0627\u0644\u0633\u064a\u0644\u064a\u0633\u064a\u0646 \u0627\u0644\u0623\u062d\u0627\u062f\u064a\u0629 \u0623\u0646 \u0644\u0647\u0627 \u0628\u0646\u064a\u0629 \u0634\u0628\u0647 \u0645\u0633\u062a\u0648\u064a\u0629. \u0646\u0638\u0631\u064b\u0627 \u0644\u0628\u0646\u064a\u0629 \u0627\u0644\u0634\u0631\u064a\u0637 \u0648\u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0625\u062c\u0645\u0627\u0644\u064a\u0629 \u0644\u062d\u0627\u0644\u0627\u062a \u0627\u0644\u0633\u064a\u0644\u064a\u0633\u064a\u0646\u060c \u064a\u0645\u0643\u0646 \u0627\u0639\u062a\u0628\u0627\u0631\u0647 \u0634\u0628\u0647 \u0645\u0639\u062f\u0646\u064a \u0644\u0623\u0646 \u0641\u062c\u0648\u0629 \u0627\u0644\u0637\u0627\u0642\u0629 \u0641\u064a\u0647 \u062a\u0633\u0627\u0648\u064a \u0635\u0641\u0631\u064b\u0627. \u064a\u0634\u064a\u0631 \u0641\u062d\u0635 \u0628\u0646\u064a\u0629 \u0627\u0644\u0646\u0637\u0627\u0642 \u0648\u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0625\u062c\u0645\u0627\u0644\u064a\u0629 \u0644\u062d\u0627\u0644\u0627\u062a \u0627\u0644\u062e\u0644\u0627\u064a\u0627 \u0627\u0644\u0641\u0627\u0626\u0642\u0629 2 \u00d7 2 \u0641\u064a \u0648\u062c\u0648\u062f \u0648\u0638\u064a\u0641\u0629 \u0634\u0627\u063a\u0631\u0629 \u0625\u0644\u0649 \u0623\u0646 \u0648\u062c\u0648\u062f \u0648\u0638\u064a\u0641\u0629 \u0634\u0627\u063a\u0631\u0629 \u0642\u062f \u0641\u062a\u062d \u0641\u062c\u0648\u0629 \u0627\u0644\u0646\u0637\u0627\u0642 \u0641\u064a \u0628\u0646\u064a\u0629 \u0627\u0644\u0633\u064a\u0644\u064a\u0633\u064a\u0646 \u0648\u0623\u0646 \u0641\u062c\u0648\u0629 \u0646\u0637\u0627\u0642\u0647\u0627 \u063a\u064a\u0631 \u0645\u0628\u0627\u0634\u0631\u0629.<\/p>\n

\u0627\u0644\u0643\u0644\u0645\u0627\u062a \u0627\u0644\u0645\u0641\u062a\u0627\u062d\u064a\u0629: <\/strong>\u0627\u0644\u0633\u064a\u0644\u064a\u0633\u064a\u0646\u060c \u0646\u0638\u0631\u064a\u0629 \u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0648\u0638\u064a\u0641\u064a\u0629\u060c \u0627\u0644\u062e\u0648\u0627\u0635 \u0627\u0644\u062a\u0631\u0643\u064a\u0628\u064a\u0629.<\/p>\n

\u00a0<\/strong><\/p>\n

Introduction:<\/strong><\/p>\n

A Silicene plate is made by extracting an atomic single layer from silicon and deposited on the Ag (111) surface [1- 4]. The first reports and theoretical studies were made by Vikkeda -shirashi [5], in which the electronic and crystalline structure of isolated Silicene was investigated. The first synthesis on Ag (111) was done in 2010 by Chemical vapor deposition (CVD) method [6]. Silicene has a 2D honeycomb structure with a small bending [7]. The buckled structure of Silicene is a unique feature that make it possible to change the band gap of the material without changing the chemical potential and only by applying an external electric field. The band structures represent the energy levels that the electron can have with the K wave vector. The electronic band structure of two-dimensional honeycomb Silicene is drawn in the high symmetry directions K (1.0,0.5,0), M (0.6,1.1,0), \u0393 (0,0,0) in the first Brillion zone [8, 9]. According to the band structure energy gap is zero, and conduction and valance bands cross each other at the Dirac point K (the Dirac point is a location in the Brillouin zone where the conduction and valence bands cross each other). Moreover, it implies that the density of states in the Fermi energy \u00a0is zero, therefore Silicene can be considered a quasi-metal [10, 11].<\/p>\n

Calculation methods<\/strong><\/p>\n

All calculations have been done using the density functional theory and under Siesta code [12-15]. In input file there is information about the structure of the molecule, the number of atoms in the first Brillouin zone, the type of molecules and the coordinates of atoms. The file related to quasi-potential is predicted according to the type of atoms in the program. According to Figure (1), the optimal cut-off energy for integration in real space for single-layer silicene structure was chosen equal to 250 Ry<\/sub>. To describe the Brillouin zone, the optimum k points according to Figure (2) were considered equal to 20\u00d720\u00d71 based on the Monkhorst-Peck method. The optimized lattice constants for silicene single layer are drawn in figures (3) and (4).<\/p>\n

\"\"<\/p>\n

Figure (1). Optimization of cut off energy for silicene monolayer<\/p>\n

\n

\"\"<\/p>\n

Figure (2). Total energy changes with the number of k points in silicene monolayer<\/p>\n

\"\"<\/p>\n

Figure (3). Optimization of lattice constants of silicene single layer in the x-axis direction<\/p>\n

\"\"<\/p>\n

Figure (4). Optimization of lattice constants of silicene single layer in the y-axis direction<\/p>\n

As it is clear in these figures, the optimum lattice constants of silicene monolayer are:<\/p>\n

ax<\/sub> = 3.45\u00c5, ay<\/sub> = 1.93\u00c5<\/p>\n

bx<\/sub> = 3.45\u00c5, by <\/sub>= 1.93\u00c5<\/p>\n

The lattice constants and assortment of all atoms were weakening until the force on each atom was less than 0.01 eV\/\u00c5. To prevent possible interactions with the neighboring layers, a sufficiently large vacuum layer was included in the non-periodic orientations.<\/p>\n

Results and discussion<\/strong><\/p>\n

The geometric texture of the silicene unit cell (a) and the silicene monolayer after relaxation are shown in figure (5). Examination of the obtained texture shows that silicene has a quasi-planar structure and the bending value of the structure is equal to 0.39Ao<\/sup>. The bond length between silicon atoms is equal to 2.33Ao<\/sup>.<\/p>\n

\"\"<\/p>\n

Figure (5). (a) Geometrical structure of silicene unit cell, (b) silicene monolayer from the top view<\/p>\n

\n

Electronic calculations include energy band structure and density of states. From the band structure, we can obtain the conductivity properties of materials, size and location of gaps, the Fermi energy and the degeneracy of the system. To better understand the electronic features of silicene, it is useful to draw the electronic band structure, after obtaining the Hamiltonian matrix by self-consistent solution method. Now with eigenvalues, we can draw the band structures. Electronic band structure of two-dimensional honeycomb silicene in high symmetry directions K (0.68, 0.32, 0.0), M (0.5, 0.5, 0.0), \u0393 (0.0, 0.0, 0.0) is drawn in the first Brillouin zone; The location of these symmetric points in the first hexagonal Brillouin zone of silicene is shown in Figure (6). The density of states of silicene monolayer is drawn in figure (7). Fermi energy is chosen at the zero point. According to the band structure obtained in figure (6), silicene can be considered as a quasi-metal because the energy gap is zero and the conduction band and valence band intersect at the Dirac point K. In addition, according to figure (7), the value of the density of states in the Fermi energy EF<\/sub> is zero.<\/p>\n

\"\"<\/p>\n

Figure (6). band structure of silicene monolayer. The Fermi energy is chosen at the zero point.<\/p>\n

\"\"<\/p>\n

Figure (7). Total density of states of silicene monolayer. The Fermi energy is chosen at the zero point.<\/p>\n

Moreover, 2\u00d72 and 3\u00d73 supercells of silicene were selected and its structure was relaxed with the same parameters as the silicene monolayer. The geometric structure of the 2\u00d72 and the 3\u00d73 supercells of silicene after it has been relaxed are shown in figures (8) and (9), respectively.<\/p>\n

\"\"<\/p>\n

Figure (8). The geometric structure of the 2\u00d72 supercell of silicene after relaxation<\/p>\n

\"\"<\/p>\n

Figure (9). The geometric structure of the 3\u00d73 supercell of silicene after relaxation<\/p>\n

A vacancy was created in each of the 2\u00d72 and 3\u00d73 supercells and the structures were relaxed with the previous parameters. The curvature value of the structure in the presence of vacancies has increased significantly. In the 2\u00d72 supercell, the curvature value is 1.27 \u00c5 and in the 3\u00d73 supercell, it is 1.57 \u00c5.<\/p>\n

The band structure of a 2\u00d72 supercell of silicene in the presence of a vacancy is shown in Figure (10). According to the figure, it can be seen that the presence of vacancies has caused the opening of the band gap of 0.48 eV in the silicene structure and its band gap is indirect.<\/p>\n

\"\"<\/p>\n

Figure (10). Band structure of a 2×2 supercell of silicene in the presence of a vacancy<\/p>\n

Figure (11) show the band structure of a 3\u00d73 supercell of silicene in the presence of a vacancy. According to the band structure, it can be seen that the presence of a vacancy in the 3\u00d73 supercell has also caused the opening of an indirect band gap of 0.03 eV in the silicene structure.<\/p>\n

\n

\"\"<\/p>\n

Figure (11). Band structure of 3\u00d73 silicene supercell in the presence of a vacancy.<\/p>\n

The total energy value of the studied structures is reported in Table (1). All obtained values \u200b\u200bare negative, which indicates the stability of the studied structures. Among the investigated structures, the 3\u00d73 supercell of silicene is more stable than the others in the presence of a vacancy.<\/p>\n

Table (1). Comparison of the total energy of the studied structures.<\/p>\n\n\n\n\n\n\n
structure<\/strong><\/td>\nTotal energy (eV)<\/strong><\/td>\n<\/tr>\n
Silicene monolayer<\/td>\n-213.85<\/td>\n<\/tr>\n
The 2\u00d72 supercell of silicene in the presence of a vacancy<\/td>\n-769.51<\/td>\n<\/tr>\n
The 3\u00d73 supercell of silicene in the presence of a vacancy<\/td>\n-1868.69<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

\n

Conclusion<\/strong><\/p>\n

In this research, the textural and electronic features of silicene monolayers in the presence of vacancies have been investigated using the Siesta computational code in the framework of the density functional theory and using the generalized gradient approximation.<\/p>\n

The obtained results show that the silicene monolayer has a quasi-planar texture and the structure curvature is 0.39 \u00c5. Examining the band structure and total density of states of silicene monolayer shows that this structure has quasi-metallic behavior. It exhibits semiconducting behavior in the presence of a vacancy. Negative values \u200b\u200bfor the total energy of silicene monolayers shows that all the investigated structures are stable.<\/p>\n

References:<\/strong><\/p>\n

[1] Martin, R.M. (\u0662\u0660\u0660\u0664). Electronic Structure – Basic Theory and Practical Methods Cambridge University Press.<\/p>\n

[2] W. Kohn, \u201cNobel lecture: Electronic structure of matter\u2014wave functions and density functionals,\u201d Reviews of Modern Physics, vol.71, no.5, p.1253, 1999.<\/p>\n

[3] Yukiko Yamada-Takamura and Rainer Friedlein, “Progress in the materials science of silicene” National Institute for Materials Science Science and Technology of Advanced Materials Sci. Technol. Adv. Mater. 15 (2014) 064404 (12pp).<\/p>\n

[4] B. Mohan, A. Kumar, P. K. Ahluwalia, “Low-dimensional Systems and Nanostructures”, Physica E 44 (2012) 1670<\/p>\n

[5] K. Takeda and K. Shiraishi, “Theoretical possibility of stage corrugation in Si and Ge analogs of graphite”, Phys. Rev B 50 (1994) 14916.<\/p>\n

[6] G. Liu, M. S. Wu, C. Y. Ouyang and B. Xu. “Strain-induced semimetal-metal transition in silicene”, epl gournal. 99 (2012)17010<\/p>\n

[7] Jose, Deepthi, and Ayan “Data.Accounts of chemical Research” 47 (2013) 2.<\/p>\n

[8] S. Cahangirov et al.,” Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium”, Phys Rev Lett 102 (2009) 236804.<\/p>\n

[9] H. S\u00b8ahin, S. Cahangirov, M. Topsakal,E. Bekaroglu, E. Akturk, R. T. Senger,2 and S. Ciraci. “Monolayer honeycomb structures of group IV elements and III-V binary compounds”, arXiv:0907.4350v1 [cond-mat.mtrl-sci] 24 Jul 2009.<\/p>\n

[10] Rui Qin, Wenjun Zhu, Yalin Zhang and Xiaoliang Deng. “Uniaxial strain-induced mechanical and electronic property modulation of silicone”, Nanoscale Research Letters 2014, 9:521<\/p>\n

[11] Huijuan Zhao. “Strain and chirality effects on the mechanical and electronic properties of silicene and silicane under uniaxial tension”, Physics Letters A 376 (2012) 3546\u20133550<\/p>\n

[12] Soler, J.M., Artacho, E., Gale, J.D., Garc\u00eda, A., Junquera, J., Ordej\u00f3n, P., S\u00e1nchez-Portal, D., “The SIESTA method for ab initio order-N materials simulation”, J. Phys. Cond. Matt., Vol. 14, 2002.<\/p>\n

[13] Perdew, J.P., Burke, K., Ernzerhof, M., “Generalized Gradient Approximation Made Simple”, Phys. Rev. Lett., Vol. 77, 1996.<\/p>\n

[14] Yukiko Yamada-Takamura and Rainer Friedlein, “Progress in the materials science of silicene” National Institute for Materials Science Science and Technology of Advanced Materials Sci. Technol. Adv. Mater. 15 (2014) 064404 (12pp)<\/p>\n

[15] G. Liu, M. S. Wu, C. Y. Ouyang and B. Xu, “Strain-induced semimetal-metal transition in silicene”,epl gournal . 99 (2012)17010<\/p>\n

\u00a0<\/strong><\/p>\n","protected":false},"excerpt":{"rendered":"

Adnan Rhaif Lahoo Alzayadi \u00a0\u00a0 Education Directorate of Al Muthanna 009647802678867 adnanalzayadi99@gmail.com) Ebrahim Safari\u00a0\u00a0\u00a0 \u00a0…<\/p>\n","protected":false},"author":1,"featured_media":2028,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1,45],"tags":[],"class_list":["post-2019","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-uncategorized","category-45"],"yoast_head":"\nstructural and electronic properties of silicene in the presence and absence of vacancy - aijaps<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/aijaps.us\/?p=2019\" \/>\n<meta property=\"og:locale\" content=\"ar_AR\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"structural and electronic 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