بررسی خواص الکترونی و مکانیکی تک لایه AlN تحت جذب هیدروژن با استفاده از اصول اولیه

نوع مقاله : مقاله پژوهشی کامل

نویسندگان

1 گروه فیزیک، دانشکده علوم، دانشگاه سیستان و بلوچستان، زاهدان، ایران

2 گروه فیزیک، دانشکده علوم، دانشگاه نیشابور، نیشابور، ایران

چکیده

در این مطالعه، خواص الکترونی و مکانیکی تک لایه AlN خالص و کاملاً هیدروژن‌دار شده، با استفاده از محاسبات اصول اولیه، مورد مطالعه قرار گرفته است. دو حالت مختلف برای جذب هیدروژن در نظر گرفته شده است: (الف) جذب اتم‌های هیدروژن روی اتم‌های آلومنیوم و نیتروژن در یک سمت مشابه صفحه AlN (AlN-2H) و (ب) جذب اتم‌های هیدروژن روی اتم‌های آلومنیوم و نیتروژن در دو سمت مخالف صفحه AlN (H-AlN-H). نانو صفحه AlN هیدروژن‌دار شده نیم‌رسانا است و گاف نواری انرژی آن نسبت به صفحه AlN خالص، تغییر پیدا می‌کند، به‌طوری‌که، مقدار گاف نواری برای H-AlN-H و AlN-2H به‌ترتیب 3 و 3/4 الکترون ولت به‌دست آمدند. با استفاده از خواص الکترونی محاسبه شده، محاسبات DFT در محدوده تغییر شکل الاستیک هارمونیک برای به‌دست آوردن ثابت‌های الاستیک مکانیکی تک لایه AlN خالص و کاملاً هیدروژن‌دار شده، انجام شده است. از لحاظ انرژی، ساختار AlN هیدروژن‌دار شده در مقایسه با ساختار AlN خالص، پایدارتر است. همچنین، با محاسبه انرژی تشکیل ساختارهای AlN-2H و H-AlN-H، ساختار H-AlN-H نسبت به ساختار AlN-2H پایدارتر است. به‌طور خاص، مشخص شده است که سختی در صفحه AlN هیدروژن‌دار شده به‌طور قابل توجهی کوچک‌تر از AlN خالص است، به‌طوری‌که سختی در صفحه برای H-AlN-H، N/m 82 است.

کلیدواژه‌ها


عنوان مقاله [English]

First-principles investigation of electronic and mechanical properties of AlN monolayer under hydrogen adsorption

نویسندگان [English]

  • Raziyeh Nemati 1
  • mojtaba ashhadi 1
  • davoud Vahedi Fakhrabad 2
1 Department of Physics, Faculty of Science, University of Sistan and Baluchestan, Zahedan, Iran
2 2Department of Physics, Faculty of Science, University of Neyshabur, Neyshabur, Iran
چکیده [English]

We investigate the electronic and mechanical properties of pristine and fully hydrogenated AlN monolayer by first principles calculations. Two different states of hydrogen adsorption on AlN monolayer are considered: (I) adsorption of hydrogen atoms on Aluminum and Nitrogen atoms at the same side of AlN sheet (AlN-2H) and (II) adsorption of hydrogen atoms on Aluminum and Nitrogen atoms at the two opposite sides of AlN sheet (H-AlN-H). The hydrogenated AlN nanosheet is semiconductor and its energy band-gap changes relative to the pristine AlN sheet, so that, the band-gap values were obtained as 3 and 4.3 eV for H-AlN-H and AlN-2H, respectively. Based on the calculated electronic properties, density functional calculations in the harmonic elastic deformation range are performed to obtain the mechanical elastic constants of pristine and fully hydrogenated AlN monolayer. Energetically, compared with the pristine AlN, hydrogenation AlN is more stable. Also, by calculating the formation energy of the structures AlN-2H and H-AlN-H, the results indicate that the structure of H-AlN-H is more stable than AlN-2H. In particular, it is found that the in-plane stiffness of hydrogenated AlN is significantly smaller than that of pristine AlN, so that, the in-plane stiffness was obtained as 82 N/m for H-AlN-H.

کلیدواژه‌ها [English]

  • Density functional theory
  • Mechanical elastic constants
  • Pristine and fully hydrogenated AlN monolayer
[1] K. Li, X.B. Du, Y. Yan, H.X. Wang, Q. Zhan, H.M. Jin, First-principles study on ferromagnetism in C-doped AlN, Physics Lettere A 374 (2010) 3671-3675.
##[2] X. Peng, R. Ahuja, Non-transition-metal doped diluted magnetic Semiconductors, Applied Physics Letters 94 (2009) 102504 (3). https://doi.org/10.1063/1.3095601
##[3] R. Han, W. Yuan, H. Yang, X. Du, Y. Yan and H. Jin, Possible ferromagnetism in Li, Na and K-doped AlN: A first-principle study, Journal of Magnetism and Magnetic Materials 326 (2013) 45-49.
##[4] H. Şahin, S. Cahangirov, M. Topsakal, E. Bekaroglu, E. Akturk, R.T. Senger, S. Ciraci, Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations, Physical Review B 80 (2009) 155453(12).
##[5] P. Liu, A.D. Sarkar, R. Ahuja, Shear Strain Induced Indirect to Direct Transition in Band Gap in AlN Monolayer Nanosheet. Computational Materials Science 86 (2014) 206-210.
##[6] C.W. Zhang, First-principles study on electronic structures and magnetic properties of AlN nanosheets and nanoribbons, Journal of Applied Physics 111 (2012) 043702(6). https://doi.org/10.1063/1.3686144
##[7] E.F. de Almeida Junior, F. de Brito Mota, C.M.C. de Castilho, A. Kakanakova- Georgieva, G.K. Gueorguiev, Defects in hexagonal-AlN sheets by first-principles calculations, The European Physical Journal B 85 (2012) 48 (9). https://doi.org/10.1140/epjb/e2011-20538-6
##[8] Q. Wu, Z. Hu, X.Z. Wang, Y.M. Hu, Y.J. Tian, Y. Chen, A simple route to aligned AlN nanowires, Diamond and Related Materials 13 (2004) 38-41.
##[9] P. Tsipas, et al., Evidence for graphite-like hexagonal AlN nanosheets epitaxially grown on single crystal Ag (111), Applied Physics Letters 103 (2013) 251605 (4).
##[10] D.C. Elias, et al., Control of Graphene's Properties by Reversible Hydrogenation: Evidence for Graphane, Science 323 (2009) 610-613. https://doi.org/10.1126/science.1167130
##[11] S. Ryu, M.Y. Han, J. Maultzsch, T.F. Heinz, P. Kim, M.L. Steigerwald, L.E. Brus, Reversible Basal Plane Hydrogenation of Graphene, Nano Letters 8 (2008) 4597-4602. https://doi.org/10.1021/nl802940s
##[12] C. Zhang, F. Zheng, First-principles prediction on electronic and magnetic properties of hydrogenated AlN nanosheets, Journal of Computational Chememistry 32 (2011) 3122-3128. https://doi.org/10.1002/jcc.21902
##[13] Y. Ding, Y. Wang, J. Ni, The stabilities of boron nitride nanoribbons with different hydrogen-terminated edges, Applied Physics Letters 94 (2009) 233107 (3).
##[14] F.W. Averill, J.R. Morris, V.R. Cooper, Calculated properties of fully hydrogenated single layers of BN, BC2N, and graphene: Graphane and its BN-containing analogues, Physical Review B 80 (2009) 195411 (8). https://doi.org/10.1103/PhysRevB.80.195411
##[15] Y. Wang, Electronic properties of two-dimensional hydrogenated and semihydrogenated hexagonal boron nitride sheets, Physica Status Solidi-Rapid Research Letters 4 (2010) 34-36.
##[16] Z. Sohbatzadeh, H.A. Eivari, D. Vahedi Fakhrabad, Formation energy and some mechanical properties of hydrogenated hexagonal monolayer of GeC, Physica B: Condensed Matter 547 (2018) 88–91. https://doi.org/10.1016/j.physb.2018.08.009
##[17] Ch. Feng, H. Qin, D. Yang, G. Zhang, First-Principles Investigation of the Adsorption Behaviors of CH2O on BN, AlN, GaN, InN, BP,and P Monolayers, Materials 12 (2019) 676(8).
##[18] G.R. Schleder, E.M. Jr, D.J.R. Baquiao, Y.M. Celaschi, F. Gollino, G.M. Dalpian, P.A.S. Autreto, Tuning hydrogen adsorption and electronic properties from graphene to fluorographone, Physical Review Materials 4 (2020) 074005.
https://doi.org/10.1103/PhysRevMaterials.4.074005
##[19] P. Giannozzi, et al., A modular and open-source software project for quantum simulations of materials, Journal of Physics: Condensed Matter 21 (2009) 395502-395521.
##[20] J.P. Perdew, A. Zunger, Self-interaction correction to density-functional approximations for many-electron systems, Physical Review B 23 (1981) 5048-5079.
##[21] H.L. Zhuang, A.K. Singh, R.G. Hennig, Computational discovery of single-layer III-V materials, Physical Review B 87 (2013) 165415 (5). https://doi.org/10.1103/PhysRevB.87.165415
##[22] D. Vahedi Fakhrabad, N. Shahtahmasebi, M. Ashhadi, Optical excitations and quasiparticle energies in the AlN monolayer honeycomb structure, Superlattices and Microstructures 79 (2015) 38-44.
##[23] M. Topsakal, S. Cahangirov, S. Ciraci, The response of mechanical and electronic properties of graphane to the elastic strain, Applied Physics Letters 96 (2010) 091912(3). https://doi.org/10.1063/1.3353968
##[24] J. Kang, J. Li, F. Wu, S.-S. Li, J.-B. Xia, Elastic, electronic, and optical properties of two-dimensional graphyne sheet, The Journal of Physical Chemistry C 115 (42) (2011) 20466–20470. https://doi.org/10.1021/jp206751m

##[25] Q. Peng, X.J. Chen, S. Liu, S. De, Mechanical stabilities and properties of graphene-like aluminum nitride predicted from first-principles calculations, RSC Advances 3 (2013) 7083-7092.