Effective Doping of Monolayer Phosphorene by Surface Adsorption of Atoms for Electronic and Spintronic Applications

REFERENCES

• “The international technology roadmap for semiconductors (ITRS),” Semiconductor Industry Association, 2013. http://www.itrs.net/
   Google Scholar
• A. K. Geim and K. S. Novoselov, “The rise of graphene,” Nat. Mater., Vol. 6, no. 183, pp. 183–91, 2007.
   PubMed Web of Science ®Google Scholar
• Z. Ni, Q. Liu, K. Tang, J. Zheng, J. Zhou, R. Qin, Z. Gao, D. Yu, and J. Lu, “Tunable bandgap in silicene and germanene,” Nano Lett., Vol. 12, no. 113, pp. 113–8, 2012.
   PubMed Web of Science ®Google Scholar
• P. Vogt, P. D. Padova, C. Quaresima, J. Avila, E. Frantzeskakis, M. C. Asensio, A. Resta, B. Ealet, and G. L. Lay, “Silicene: Compelling experimental evidence for graphene like two-dimensional silicon,” Phys. Rev. Lett., Vol. 108, p. 155501, 2012.
   PubMed Web of Science ®Google Scholar
• E. Bianco, S. Butler, S. Jiang, O. D. Restrepo, W. Windl, and J. E. Goldberger, “Stability and exfoliation of germanane: A germanium graphane analogue,” ACS Nano, Vol. 7, no. 5, pp. 4414–21, 2013.
   PubMed Web of Science ®Google Scholar
• M. Chhowalla, H. S. Shin, G. Eda, L.-J. Li, K. P. Loh, and H. Zhang, “The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets,” Nat. Chem, Vol. 5, no. 4, pp. 263–75, 2013.
   PubMed Web of Science ®Google Scholar
• K. S. Novoselov, D. Jiang, F. Schedin, T. J. Booth, V. V. Khotkevich, S. V. Morozov, and A. K. Geim, “Two-dimensional atomic crystals,” Proc. Natl. Acad. Sci. USA, Vol. 102, no. 30, pp. 10 451–3, 2005.
   Web of Science ®Google Scholar
• A. H. C. Neto and K. Novoselov, “New directions in science and technology: Two-dimensional crystals,” Rep. Prog. Phys., Vol. 74, no. 30, pp. 082 501–9, 2011.
   PubMedGoogle Scholar
• Q. H. Wang, K. Kalantar-Zadeh, A. Kis, J. N. Coleman, and M. S. Strano, “Electronics and optoelectronics of two-dimensional transition metal dichalcogenides,” Nat. Nano, Vol. 7, pp. 699–712, 2012.
   PubMed Web of Science ®Google Scholar
• S. Z. Butler, S. M. Hollen, L. Cao, Y. Cui, J. A. Gupta, H. R. Gutirrez, T. F. Heinz, S. S. Hong, J. Huang, A. F. Ismach, E. Johnston-Halperin, M. Kuno, V. V. Plashnitsa, R. D. Robinson, R. S. Ruo, S. Salahuddin, J. Shan, L. Shi, M. G. Spencer, M. Terrones, W. Windl, and J. E. Goldberger, “Progress, challenges, and opportunities in two-dimensional materials beyond graphene,” Nat. Nano, Vol. 7, no. 4, pp. 2898–2926, 2013.
   Google Scholar
• G. Fiori, F. Bonaccorso, G. Iannaccone, T. Palacios, D. Neumaier, A. Seabaugh, S. K. Banerjee, and L. Colombo, “Electronics based on two-dimensional materials,” Nat. Nano, Vol. 9, pp. 768–79, 2014.
   PubMed Web of Science ®Google Scholar
• F. Schwierz, “Graphene transistors,” Nat. Nano, Vol. 5, pp. 487–96, 2010.
   PubMed Web of Science ®Google Scholar
• B. Radisavljevic, A. Radenovic, J. Brivio, V. Giacometti, and A. Kis, “Single-layer MoS2 transistors,” Nat. Nano, Vol. 6, pp. 147–50, 2011.
   PubMed Web of Science ®Google Scholar
• L. Li, Y. Yu, G. J. Ye, Q. Ge, X. Ou, H. Wu, D. Feng, X. H. Chen, and Y. Zhang, “Black phosphorus field-effect transistors,” Nat. Nano, Vol. 9, pp. 372–7, 2013.
   Web of Science ®Google Scholar
• H. Liu, A. T. Neal, Z. Zhu, Z. Luo, X. Xu, D. Tománek, and P. D. Ye, “Phosphorene: An unexplored 2D semiconductor with a high hole mobility,” ACS Nano, Vol. 8, no. 4, pp. 4033–41, 2014.
   PubMed Web of Science ®Google Scholar
• S. P. Koenig, R. A. Doganov, H. Schmidt, A. H. Castro-Neto, and B. ÖZyilmaz, “Electric field effect in ultrathin black phosphorus,” Appl. Phys. Lett., Vol. 104, 2014. doi:10.1063/1.4868132
   Web of Science ®Google Scholar
• W. Lu, H. Nan, J. Hong, Y. Chen, C. Zhu, Z. Liang, X. Ma, Z. Ni, C. Jing, and Z. Zhang, “Plasma-assisted fabrication of monolayer phosphorene and its raman characterization,” Nano Res., Vol. 7, no. 6, pp. 853–9, 2014.
   Web of Science ®Google Scholar
• J. Qiao, X. Kong, Z.-X. Hu, F. Yang, and W. Ji, “High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus,” Nat. Commun., Vol. 5, 2014. doi:10.1038/ncomms5475
   Web of Science ®Google Scholar
• V. Tran, R. Soklaski, Y. Liang, and L. Yang, “Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus,” Phys. Rev. B, Vol. 89, pp. 235319–25, 2014.
   Web of Science ®Google Scholar
• X. Peng, Q. Wei, and A. Copple, “Strain-engineered direct-indirect band gap transition and its mechanism in two-dimensional phosphorene,” Phys. Rev. B, Vol. 90, pp. 085402–11, 2014.
   Web of Science ®Google Scholar
• A. Rodin, A. Carvalho, and A. C. Neto, “Strain-induced gap modification in black phosphorus,” Phys. Rev. Lett., Vol. 112, p. 176801, 2014.
   PubMed Web of Science ®Google Scholar
• R. Fei and L. Yang, “Strain-engineering the anisotropic electrical conductance of few-layer black phosphorus,” Nano Lett., Vol. 14, no. 5, pp. 2884–9, 2014.
   PubMed Web of Science ®Google Scholar
• S. Zhao, W. Kangab, and J. Xue, “The potential application of phosphorene as an anode material in Li-ion batteries,” J. Mater. Chem. A, Vol. 2, no. 44, pp. 19046–52, 2014.
   Web of Science ®Google Scholar
• J. Dai and X. C. Zeng, “Bilayer phosphorene: Effect of stacking order on bandgap and its potential applications in thin-film solar cells,” J. Phys. Chem. C, Vol. 5, no. 7, pp. 1289–1293, 2014.
   Web of Science ®Google Scholar
• H. Guo, N. Lu, J. Dai, X. Wu, and X. C. Zeng, “Phosphorene nanoribbons, phosphorus nanotubes, and van der Waals multilayers,” J. Phys. Chem. C, Vol. 118, no. 25, pp. 14051–59, 2014.
   Web of Science ®Google Scholar
• V. Tran and L. Yang, “Scaling laws for the band gap and optical response of phosphorene nanoribbons,” Phys. Rev. B, Vol. 89, no. 24, p. 245407, 2014.
   Web of Science ®Google Scholar
• J. O. Sofo, A. S. Chaudhari, and G. D. Barber, “Graphene: A two-dimensional hydrocarbon,” Phys. Rev. B, Vol. 75, no. 15, p. 153401, 2007.
   Web of Science ®Google Scholar
• H. Valencia, A. Gil, and G. Frapper, “Trends in the adsorption of 3d transition metal atoms onto graphene and nanotube surfaces: A DFT study and molecular orbital analysis,” J. Phys. Chem. C, Vol. 114, no. 33, pp. 14141–53, 2010.
   Web of Science ®Google Scholar
• K. T. Chan, J. B. Neaton, and M. L. Cohen, “First-principles study of metal adatom adsorption on graphene,” Phys. Rev. B, Vol. 77, no. 23, p. 235430, 2008.
   Web of Science ®Google Scholar
• C. Ataca and S. Ciraci, “Functionalization of single-layer MoS2 honeycomb structures,” J. Phys. Chem. C, Vol. 115, no. 27, pp. 13 303–11, 2011.
   Web of Science ®Google Scholar
• J. Chang, S. Larentis, E. Tutuc, L. F. Register, and S. K. Banerjee, “Atomistic simulation of the electronic states of adatoms in monolayer MoS2,” Appl. Phys. Lett., Vol. 104, no. 14, p. 141603, 2014.
   Web of Science ®Google Scholar
• P. Rastogi, S. Kumar, S. Bhowmick, A. Agarwal, and Y. S. Chauhan, “Ab-initio study of doping versus adatom in monolayer MoS2,” Proceeding of International Conference on Emerging Electronics, Bangalore India, 2014.
   Google Scholar
• P. Rastogi, S. Kumar, S. Bhowmick, A. Agarwal, and Y. S. Chauhan, “Doping strategies for monolayer MoS2 via surface adsorption: A systematic study,” J. Phys. Chem. C, Vol. 118, no. 51, pp. 30 309–30 314, 2014.
   Web of Science ®Google Scholar
• H. Fang, G. S. M. Tosun, T. C. Chang, K. Takei, J. Guo, and A. Javey, “Degenerate n-doping of few-layer transition metal dichalcogenides by potassium,” Nano Lett., Vol. 13, no. 5, pp. 1991–5, 2013.
   PubMed Web of Science ®Google Scholar
• V. V. Kulish, O. I. Malyi, C. Persson, and P. Wu, “Adsorption of metal adatoms on single-layer phosphorene,” Phys. Chem. Chem. Phys., Vol. 17, pp. 992–1000, 2015.
   PubMed Web of Science ®Google Scholar
• T. Hu and J. Hong, “First-principles study of metal adatom adsorption on black phosphorene,” J. Phys. Chem. C, Vol. 119, no. 15, pp. 8199–8207, 2015.
   Web of Science ®Google Scholar
• Y. Ding and Y. Wang, “Structural, electronic, and magnetic properties of adatom adsorptions on black and blue phosphorene: A first-principles study,” J. Phys. Chem. C, Vol. 119, no. 19, pp. 10 610–22, 2015.
   Web of Science ®Google Scholar
• X. Sui, C. Si, B. Shao, X. Zou, J. Wu, B.-L. Gu, and W. Duan, “Tunable magnetism in transition-metal-decorated phosphorene,” J. Phys. Chem. C, Vol. 119, no. 18, pp. 10059–63, 2015.
   Web of Science ®Google Scholar
• P. Srivastava, K. P. S. S. Hembram, H. Mizuseki, K.-R. Lee, S. S. Han, and S. Kim, “Tuning the electronic and magnetic properties of phosphorene by vacancies and adatoms,” J. Phys. Chem. C, Vol. 119, no. 12, pp. 6530–8, 2015.
   Web of Science ®Google Scholar
• A. Ziletti, A. Carvalho, P. E. Trevisanutto, D. K. Campbell, D. F. Coker, and A. H. C. Neto, “Phosphorene oxides: Bandgap engineering of phosphorene by oxidation,” Phys. Rev. B, Vol. 91, no. 8, p. 085407, 2015.
   Web of Science ®Google Scholar
• G. Wang, R. Pandey, and S. P. Karna, “Phosphorene oxide: Stability and electronic properties of a novel two-dimensional material,” Nanoscale, Vol. 7, no. 2, p. 524, 2015.
   PubMed Web of Science ®Google Scholar
• “Atomistix toolkit version 2014.0 QuantumWise A/S,” 2015. www.quantumwise.com.
   Google Scholar
• M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, “Density-functional method for nonequilibrium electron transport,” Phys. Rev. B, Vol. 65, no. 16, p. 165401, 2002.
   Web of Science ®Google Scholar
• J. M. Soler, E. Artacho, J. D. Gale, A. Garca, J. Junquera, P. Ordejón, and D. Sànchez-Portal, “The Siesta method for ab initio order-n materials simulation,” J. Phys. Condens. Matter, Vol. 14, p. 2745–79,2002.
   PubMed Web of Science ®Google Scholar
• J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized radiant approximation made simple,” Phys. Rev. Lett., Vol. 77, no. 18, pp. 3865–8, 1996.
   PubMed Web of Science ®Google Scholar
• R. S. Mulliken, “Electronic population analysis on LCAOMO molecular wave functions. II. Overlap populations, bond orders, and covalent bond energies,” J. Chem. Phys., Vol. 23, no. 10, pp. 1841–6, 1955.
   Web of Science ®Google Scholar
• P. Giannozzi, et al. “QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials,” J. Phys. Condens. Matter, Vol. 21, no. 39, p. 395502, 2009.
   PubMed Web of Science ®Google Scholar
• S. Grimme, “Semiempirical GGA-type density functional constructed with a long-range dispersion correction,” J. Comput. Chem., Vol. 27, no. 15, pp. 1787–99, 2006.
   PubMed Web of Science ®Google Scholar
• G. Mills and H. Jònsson, “Quantum and thermal effects in H2 dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems,” Phys. Rev. Lett., Vol. 72, no. 7, pp. 1124–7, 1994.
   PubMed Web of Science ®Google Scholar
• G. Henkelman and H. Jònsson, “Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points,” J. Chem. Phys., Vol. 113, no. 22, pp. 9978–85, 2000.
   Web of Science ®Google Scholar
• W. A. Crichton, M. Mezouar, G. Monaco, and S. Falconi, “Phosphorus: New in situ powder data from large-volume apparatus,” Powder Diffract., Vol. 18, no. 02, pp. 155–8, 2003.
   Web of Science ®Google Scholar
• Y. Takao and A. Morita, “Electronic structure of black phosphorus: Tight binding approach,” Physica B+C, Vol. 105, no. 1, pp. 93–98, 1981.
   Google Scholar
• B. G. Streetman and S. K. Banerjee, “Solid state electronic devices,” in Prentice-Hall Series in Solid State Physical Electronics. New Delhi: Pearson Prentice Hall, p. 211, 2009.
   Google Scholar