Interaction of Au and Boron Nitride Nanotube: A DFT Study

Ahad Khan Pyawarai^{1, 2,}

¹Physics Department, Electromechancs Faculty, Kabul, Afghanistan

²Polytechnics University, Karte-Mamorin, Kabul, Afghanistan

Cite this paper:
Ahad Khan Pyawarai. Interaction of Au and Boron Nitride Nanotube: A DFT Study. International Journal of Physics. 2020; 8(2):42-47. doi: 10.12691/ijp-8-2-2

Abstract

In this work, structural and electronic properties of zigzag single-walled boron nitride nanotube (BNNT) are considered through density functional theory. In order to reduce the large band gap of BNNT, the effects of 2-5 Au atoms are reported as impurities in two different patterns. We selected two dispersions for Au atoms: one for the random dispersion and the other for the chain dispersion. Our results show that the chain modes have lower formation energy and their band gap is smaller, as well. We could tune the large band gap of BNNT from 5.96 eV to 0.41 eV in chain mode. In the random mode, the band gap could reach a minimum level of 1.01 eV.

Keywords:
Nanotubes semiconductors density functional theory

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References:

[1]	A.S. Rad, K. Ayub, Enhancement in hydrogen molecule adsorption on B12N12 nano-cluster by decoration of nickel, International Journal of Hydrogen Energy, 41 (2016) 22182-22191.
[2]	A.S. Rad, K. Ayub, O3 and SO2 sensing concept on extended surface of B12N12 nanocages modified by Nickel decoration: A comprehensive DFT study, Solid State Sciences, 69 (2017) 22-30.
[3]	Asghar, Sehar; Naeem, Muhammad N.;Hussain, Muzamal;Taj, Muhammad;Tounsi, Abdelouahed, Prediction and assessment of nonlocal natural frequencies of DWCNTs: Vibration analysis, Computers and Concrete, 25 (2020) 133-144.
[4]	Hussain, Muzamal;Naeem, Muhammad Nawaz;Tounsi, Abdelouahed; Taj, Muhammad, Nonlocal effect on the vibration of armchair and zigzag SWCNTs with bending rigidity, Advances in nano research, 7 (2019) 431-442.
[5]	Bellal, Moussa; Hebali, Habib;Heireche, Houari; Bousahla, Abdelmoumen Anis;Tounsi, Abdeldjebbar; Bourada, Fouad; Mahmoud, S.R.; Bedia, E.A. Adda; Tounsi, Abdelouahed, Buckling behavior of a single-layered graphene sheet resting on viscoelastic medium via nonlocal four-unknown integral model, Steel and Composite Structures, 34 (2020) 643-655.
[6]	Balubaid, Mohammed; Tounsi, Abdelouahed; Dakhel, B.; Mahmoud, S.R, Free vibration investigation of FG nanoscale plate using nonlocal two variables integral refined plate theory, Computers and Concrete, 24 (2019) 579-586.
[7]	Boutaleb, Sabrina, Benrahou, Kouider Halim, Bakora, Ahmed, Algarni, Ali, Bousahla, Abdelmoumen Anis, Tounsi, Abdelouahed, Mahmoud, S.R, Dynamic analysis of nanosize FG rectangular plates based on simple nonlocal quasi 3D HSDT, 7 (2019) 191-208.
[8]	Berghouti, Hana, Benkhedda, Amina, Tounsi, Abdelouahed, Vibration analysis of nonlocal porous nanobeams made of functionally graded material, Advances in nano research, 7 (2019) 351-364.
[9]	Semmah, Abdelwahed, Heireche, Houari, Bousahla, Abdelmoumen Anis, Tounsi, Abdelouahed, Thermal buckling analysis of SWBNNT on Winkler foundation by non local FSDT, Advances in nano research, 7 (2019) 89-98.
[10]	A. Rubio, J.L. Corkill, M.L. Cohen, Theory of graphitic boron nitride nanotubes, Physical Review B, 49 (1994) 5081.
[11]	Awais Yousaf, Hanan Alolaiyan , Muhammad nadeem , Abdul Razaq, Topological analysis of carbon and boron nitride nanotubes, Scientific Reports, 10 (2020) 1491.
[12]	N.G. Chopra, R. Luyken, K. Cherrey, V.H. Crespi, M.L. Cohen, S.G. Louie, A. Zettl, Boron nitride nanotubes, Science, 269 (1995) 966-967.
[13]	X. Blase, A. Rubio, S. Louie, M. Cohen, Stability and band gap constancy of boron nitride nanotubes, EPL (Europhysics Letters), 28 (1994) 335.
[14]	S. Wang, G. Wang, D. Wen, X. Yang, L. Yang, P. Guo, Mechanical Properties and Thermal Shock Resistance Analysis of BNNT/Si 3 N 4 Composites, Applied Composite Materials, (2017) 1-9.
[15]	V. Yamakov, C. Park, J.H. Kang, X. Chen, C. Ke, C. Fay, Piezoelectric and elastic properties of multiwall boron-nitride nanotubes and their fibers: A molecular dynamics study, Computational Materials Science, 135 (2017) 29-42.
[16]	A.L. Morales-Cruz, J. Hurst, D. Santiago, Study of the Interface/Bonding of Boron Nitride (BN) Nanocomposites, MRS Online Proceedings Library Archive, 1767 (2015) 145-151.
[17]	A.S. Rad, K. Ayub, How can nickel decoration affect H 2 adsorption on B 12 P 12 nanoheterostructures Journal of Molecular Liquids, 255 (2018) 168-175.
[18]	X. Yu, Z. Tang, D. Sun, L. Ouyang, M. Zhu, Recent advances and remaining challenges of nanostructured materials for hydrogen storage applications, Progress in Materials Science, 88 (2017) 1-48.
[19]	P. Jaffrennou, J. Barjon, J.S. Lauret, A. Maguer, D. Golberg, B. Attal-Trétout, F. Ducastelle, A. Loiseau, Optical properties of multiwall boron nitride nanotubes, physica status solidi (b), 244 (2007) 4147-4151.
[20]	A. Pierret, H. Nong, F. Fossard, B. Attal-Trétout, Y. Xue, D. Golberg, J. Barjon, A. Loiseau, Role of structural defects in the ultraviolet luminescence of multiwall boron nitride nanotubes, Journal of Applied Physics, 118 (2015) 234307.
[21]	M. Bagheri, A. Bahari, M. Amiri, B. Dehbandi, Electronic and structural properties of Au-doped zigzag boron nitride nanotubes: A DFT study, Solid State Communications, 189 (2014) 1-4.
[22]	A. Bahari, A. Jalalinejad, M. Bagheri, M. Amiri, First principles study of electronic and structural properties of single walled zigzag boron nitride nanotubes doped with the elements of group IV, Solid State Communications, 267 (2017) 1-5.
[23]	S. Sharma, P. Rani, A. Verma, V. Jindal, Structural and electronic properties of sulphur-doped boron nitride nanotubes, Solid State Communications, 152 (2012) 802-805.
[24]	F. Molani, The effect of C, Si, N, and P impurities on structural and electronic properties of armchair boron nanotube, Journal of Nanostructure in Chemistry, 7 (2017) 243-248.
[25]	H. Chen, H. Zhang, L. Fu, Y. Chen, J.S. Williams, C. Yu, D. Yu, Nano Au-decorated boron nitride nanotubes: Conductance modification and field-emission enhancement, Applied physics letters, 92 (2008) 243105.
[26]	K. Uosaki, G. Elumalai, H. Noguchi, T. Masuda, A. Lyalin, A. Nakayama, T. Taketsugu, Boron nitride nanosheet on gold as an electrocatalyst for oxygen reduction reaction: Theoretical suggestion and experimental proof, Journal of the American Chemical Society, 136 (2014) 6542-6545.
[27]	M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, General atomic and molecular electronic structure system, Journal of computational chemistry, 14 (1993) 1347-1363.
[28]	T.R. Cundari, W.J. Stevens, Effective core potential methods for the lanthanides, The Journal of chemical physics, 98 (1993) 5555-5565.
[29]	W.J. Stevens, M. Krauss, H. Basch, P.G. Jasien, Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms, Canadian Journal of Chemistry, 70 (1992) 612-630.
[30]	A.D. Becke, Density-functional thermochemistry. III. The role of exact exchange, The Journal of chemical physics, 98 (1993) 5648-5652.
[31]	C. Lee, W. Yang, R.G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical review B, 37 (1988) 785.
[32]	S. Kundu, R. Ganesan, N. Gaur, M.S. Saifullah, H. Hussain, H. Yang, C.S. Bhatia, Effect of angstromscale surface roughness on the self-assembly of polystyrene-polydimethylsiloxane block copolymer, Scientific reports, 2 (2012) 617.
[33]	A.R. Juárez, E.C. Anota, H.H. Cocoletzi, J.S. Ramírez, M. Castro, Stability and electronic properties of rmchair boron nitride/carbon nanotubes, Fullerenes, Nanotubes and Carbon Nanostructures, 25 (2017) 16-725.
[34]	Ahad Khan Pyawarai, Simulating of Boron Atoms Interacting with a (10,0) Carbon Nano Tube: A DFT Study, International Journal of Physics, 8 (2020) 29-34.