Quantum-based first-principles study of gas molecules (O\(_{2}\), CO\(_{2}\), NO\(_{2}\)) interaction on monolayer germanene
DOI:
https://doi.org/10.55713/jmmm.v33i4.1711คำสำคัญ:
O2, CO2, NO2, Germanene, Adsorption energyบทคัดย่อ
We perform calculations of the adsorption energy of O2, CO2, and NO2 molecules on germanene by using the density functional theory (DFT). We find two favorable configurations for O2, the U-site and V-site configurations with similar adsorption energies of -4.10 and -4.32 eV. As for NO2, we find two favorable configurations, the T-site and DB-site configurations. The T-site configuration is 0.98 eV more stable than the IB-site one, and both configurations are chemically adsorbed by germanene. On the contrary for CO2, we find a T-site configuration with adsorption energy of 0.42 eV and the configuration physically adsorbed by germanene.
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K. S. Novoselov, A. K. Geim, S. V. Morozov, D. E. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva, and A. A. Firsov, "Electric field effect in atomically thin carbon films," Science, vol. 306, pp. 666-669, 2004.
K. Umam, Sholihun, P. Nurwantoro, M. A. U. Absor, A. D. Nugraheni, and R. H. Budhi, "Biaxial strain effects on the electronic properties of silicene: the density-functional-theory-based calculations," Journal of Physics: Conference Series, vol. 1011, p. 012074, 2018.
G. Le Lay, E. Salomon, T. Angot, and M. E. Dávila, "Increasing the lego of 2D electronics materials: silicene and germanene, graphene's new synthetic cousins," Micro-and Nanotechnology Sensors, Systems, and Applications VII, vol. 9467, pp. 139-143, 2015.
M. E. Dávila, L. Xian, S. Cahangirov, A. Rubio, and G. Le Lay, "Germanene: A novel two-dimensional germanium allotrope akin to graphene and silicene," New Journal of Physics, vol. 16, p. 095002, 2014.
G. Liu, S. B. Liu, B. Xu, C. Y. Ouyang, and H. Y. Song, "First-principles study of the stability of free-standing germanene in oxygen atmosphere," Journal of Applied Physics, vol. 118, p. 124303, 2015.
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 letters, vol. 12, pp. 113-118, 2012.
Z. Ni, H. Zhong, X. Jiang, R. Quhe, G. Luo, Y. Wang, M. Ye, J. Yang, J. Shi, and J. Lu, "Tunable band gap and doping type in silicene by surface adsorption: towards tunneling transistors," Nanoscale, vol. 6, pp. 7609-7618, 2014.
J. Zhao, H. Liu, Z. Yu, R. Quhe, S. Zhou, Y. Wang, C. C. Liu, H. Zhong, N. Han, J. Lu, and Y. Yao, "Rise of silicene: A competitive 2D material," Progress in Materials Science, vol. 83, pp. 24-151, 2016.
A. Acun, L. Zhang, P. Bampoulis, M. V. Farmanbar, A. van Houselt, A. N. Rudenko, M. Lingenfelder, G. Brocks, B. Poelsema, M. I. Katsnelson, and H. J. Zandvliet, "Germanene: the germanium analogue of graphene," Journal of physics: Condensed matter, vol. 27, p. 443002, 2015.
S. Cahangirov, M. Topsakal, E. Aktürk, H. Şahin, and S. Ciraci, "Two-and one-dimensional honeycomb structures of silicon and germanium," Physical review letters, vol. 102, p. 236804, 2009.
S. S. Raya, A. S. Ansari, and B. Shong, "Adsorption of gas molecules on graphene, silicene, and germanene: A comparative first-principles study," Surfaces and Interfaces, vol. 24, p. 101054, 2021.
X. Q. Wang, H. D. Li, and J. T. Wang, "Induced ferromagnetism in one-side semihydrogenated silicene and germanene," Physical Chemistry Chemical Physics, vol. 14, pp. 3031-3036, 2012.
V. O. Özçelik, E. Durgun, and S. Ciraci, "New phases of germanene," The Journal of Physical Chemistry Letters, vol. 5, pp. 2694-2699, 2014.
J. E. Padilha, and R. B. Pontes, "Electronic and transport properties of structural defects in monolayer germanene: An ab initio investigation," Solid State Communications, vol. 225, pp. 38-43, 2016.
D. P. Hastuti, P. Nurwantoro, and Sholihun, "Stability study of germanene vacancies: The first-principles calculations," Materials Today Communications, vol. 19, pp. 459-463, 2019.
D. P. Hastuti, W. Amalia, Z. Priska, P. Nurwantoro, and Sholihun, "First-principles density-functional-theory calculations of formation and dissociation energies in germanene multivacancies," Materials Today Communications, vol. 22, p. 100754, 2020.
J. Vanhellemont, J. Lauwaert, A. Witecka, P. Śpiewak, I. Romandic, and P. Clauws, "Experimental and theoretical study of the thermal solubility of the vacancy in germanium," Physica B: Condensed Matter, vol. 404, pp. 4529-4532, 2009.
Sholihun, F. Ishii, and M. Saito, "First-principles calculations of multivacancies in germanium," Japanese Journal of Applied Physics, vol. 55, p. 011301, 2015.
S. Kaneko, H. Tsuchiya, Y. Kamakura, N. Mori, and M. Ogawa, "Theoretical performance estimation of silicene, germanene, and graphene nanoribbon field-effect transistors under ballistic transport," Applied Physics Express, vol. 7, p. 035102, 2014.
N. J. Roome, and J. D. Carey, "Beyond graphene: Stable elemental monolayers of silicene and germanene," ACS Applied Materials & Interfaces, vol. 6, pp. 7743-7750, 2014.
W. Xia, W. Hu, Z. Li, and J. Yang, "A first-principles study of gas adsorption on germanene," Physical Chemistry Chemical Physics, vol. 16, pp. 22495-22498, 2014.
T. Hussain, T. Kaewmaraya, S. Chakraborty, H. Vovusha, V. Amornkitbamrung, and R. Ahuja, "Defected and functionalized germanene-based nanosensors under sulfur comprising gas exposure," ACS sensors, vol. 3, pp. 867-874, 2018.
N. M. Al-Shareefi, A. A. Al-Jobory, and H. I. Abbood, "Germanene-GaAs as super media for gas sensor," IOP Conference Series: Materials Science and Engineering, vol. 454, p. 012153, 2018.
S. K. Gupta, D. Singh, K. Rajput, and Y. Sonvane, "Germanene: A new electronic gas sensing material, " RSC advances, vol. 6, pp. 102264-102271, 2016.
PHASE, http://www.ciss.iis.u-tokyo.ac.jp/dl/index.php.
PHASE, https://azuma.nims.go.jp/software/phase
W. Amalia, P. Nurwantoro, and Sholihun, "Density-functional-theory calculations of structural and electronic properties of vacancies in monolayer hexagonal boron nitride (h-BN)," Computational Condensed Matter, vol. 18, p. e00354, 2019.
J. Lin, T. Yamasaki, and M. Saito, “Spin polarized positron lifetimes in ferromagnetic metals: First-principles study,” Japanese Journal of Applied Physics, vol. 53, p. 053002, 2014.
N. Y. Nurainun, J. Lin, M. S. Alam, K. Nishida, M. Saito, “First-principles calculations of hydrogen and hydrogen-vacancy pairs in graphene,” Transactions of the Materials Research Society of Japan, 36, 619, 2011.
S. Trivedi, A. Srivastava, and R. Kurchania, "Silicene and germanene: a first principle study of electronic structure and effect of hydrogenation-passivation," Journal of Computational and Theoretical Nanoscience, vol. 11, pp. 781-788, 2014.
K. Momma, and F. Izumi, "VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data," Journal of Applied Crystallography, vol. 44, pp. 1272-1276, 2011.
H. B. Gray, Chemical bonds: an introduction to atomic and molecular structure. University Science Books, 1994.
A. N. Sosa, Á. Miranda, L. A. Pérez, A. Trejo, and M. Cruz-Irisson, "CO and CO2 adsorption performance of transition metal-functionalized germanene," Materials Letters, vol. 300, p. 130201, 2021.
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