A DFT Study of Two New Hypothetic Brucite-Like Structures: Mg(XH)2(X: S, Se)
Main Article Content
Abstract
Guided by the potential applicability of multifunctional magnesium hydroxide in various technological and medical applications, the present work consists of studying the physical properties of the brucite Mg(OH)2 and the prediction of two new hypothetic brucite-like materials, referred to as Mg(SH)2 and Mg(SeH)2. According to our results, both Mg(SH)2 and Mg(SeH)2 have very good chemical, mechanical, and dynamic stability, which promotes the possibility of their synthesis. In addition, we observed a clear correction of the band gap that fits well with experimental results from the literature. Moreover, the value of the gap decreases by substituting the atoms of oxygen with those of sulphur and selenium. Both tested materials also exhibit crystalline anisotropy, high transparency in the visible range, and high absorption and significant photoconductivity in the ultraviolet spectral region, suggesting their potential use in solar cells as buffer layer and a variety of technological applications.
Article Details
This work is licensed under a Creative Commons Attribution 4.0 International License.
References
A.A. Pilarska, L. Klapiszewski, T. Jesionowski, Powder Technol. 319, 373 (2017)
Y. Zhu, Y. Tang, Z. Ruan et al., J. Biomed. Mater. Res. A 109, 2369 (2021)
S. Cheng, W. Wang, D. Wang et al., Biomater. Sci. 8, 3320 (2020)
D.K. Chanda, A. Samanta, A. Dey, P.S. Das, A.K. Mukhopadhyay, J. Mater Sci. 52, 4910 (2017)
M.-T. Li, Y.-T. Li, L. Sun, Z.-B. Xu, Y. Zhao, Z.-H. Meng, Q.-P. Wu, Nano Energy 81, 105603 (2021)
D.D. Vuong, L.T. Ung, N.T. Nghi, L.H. Phuoc, C.T. Khoa, V.X. Hien, N.D. Chien, Adv. Nat. Sci Nanosci. Nanotechnol. 13, 035013 (2022)
A. Seidl, A. Görling, P. Vogl, J.A. Majewski, M. Levy, Phys. Rev. B 53, 3764 (1996)
S.J. Clark, J. Robertson, Phys. Rev. B 82, 085208 (2010)
R. Gillen, J. Robertson, Phys. Rev. B 82, 125406 (2010)
R. Baghdad, Micro Nanostruct. 186, 207735 (2024)
R. Baghdad, Optik 287, 171018 (2023)
S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.I.J. Probert, K. Refson, M.C. Payne, Z. Kristallogr. Cryst. Mater. 220, 567 (2005)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
A. Tkatchenko, M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009)
N.W. Ashcroft, N.D. Mermin, J. Mod. Phys. 6, 116 (1976)
J.F. Nye, Physical Properties of Crystals, Clarendon, Oxford 1957
Yunfan Miao, Xi Zhu, Yu Ye, J.R. Smyth, Dan Liu, Yancheng Hu, Guangchen Chen, Am. Mineralog. 107, 2065 (2022)
A. Pishtshev, S. Zh Karazhanov, M. Klopov, Comput. Mater. Sci. 95, 693 (2014)
P. Ugliengo, F. Pascale, M. Mérawa, P. Labéguerie, S. Tosoni, R. Dovesi, J. Phys. Chem. B 108(36), 13632 (2004)
L. Desgranges, G. Calvarin, G. Chevrier, Acta Crystallogr. B Struct. Sci. 52, 82 (1996)
M. Catti, G. Ferraris, S. Hull, A. Pavese, Phys. Chem. Miner. 22, 200 (1995)
F. Zigan, R. Rothbauer, Neus. Jahr. Mineralg. Monatschefte 4-5, 137 (1967)
G. Cizeron, Bull. Minéralogie 84, 335 (1961)
R. Hill, Proc. Phys. Soc. Lond. Sec. A 65, 349 (1952)
F.D. Murnaghan, F. Dominic, Am. J. Math. 59, 235 (1937)
I. Shivakumar Ranganathan, M. Ostoja-Starzewski, Phys. Rev. Lett 101, 055504 (2008)
M. Levy, in: Experimental Methods in the Physical Sciences, Vol. 39, Academic Press, 2001, p. 1
F. Mouhat, F.-X. Coudert, Phys. Rev. B 90, 224104 (2014)
X. Xia, D.J. Weidner, H. Zhao, Am. Mineralog. 83, 68 (1998)
F. Jiang, S. Speziale, T.S. Duffy, Am. Mineralog. 91, 1893 (2006)
T.S. Duffy, T.J. Ahrens, M.A. Lange, J. Geophys. Res. Solid Earth 96,(B9) 14319 (1991)
Y. Fei, H.-K. Mao, J. Geophys. Res. Solid Earth 98, 11875 (1993)
J.B. Parise, K. Leinenweber, D.J. Weidnner, K. Tan, R.B. Von Dreele, Am. Mineralog. 79,(1-2), 193 (1994)
M. Born, K. Huang, Dynamical Theory of Crystal Lattices, Oxford University Press, 1954
P. Ravindran, L. Fast, P.A. Korzhavyi, B. Johnnsson, J. Wills, O. Eriksson, J. Appl. Phys. 84, 4891 (1998)
M. Qi, A. Giraud, J.B. Colliat, J.F. Shao, Inter. J. Sol. Struct. 100-101, 245 (2016)
Liwei Shi, Jing Hu, Yun Qin, Yifeng Duan, Ling Wu, Xianqing Yang, Gang Tang, J. Alloy. Compd. 611, 210 (2014)
R. Hill, Proc. Phys. Soc. Lond. Sec. A 65, 349 (1952)
W. Voight, Lehrbuch der Kristallphysik, Teubner, Leipzig 1928 p. 739
A. Reuss, Z. Angew. Math. Mech. 9, 49 (1929)
S.F. Pugh, Philos. Mag. 45, 823 (1954)
I.N. Frantsevich, F.F. Voronov, S.A. Bakuta, Handbook on Elastic Constants and Moduli of Elasticity for Metals and Nonmetals, Naukova Dumka, Kiev 1982
S.I. Ranganathan, M. Ostoja-Starzewski, Phys. Rev. Lett. 101, 055504 (2008)
O.L. Anderson, J. Phys. Chem. Sol. 24(7), 909 (1963)
D.G. Cahill, S.K. Watson, R.O. Pohl, Phys. Rev. B 46, 6131 (1992)
P. Trevino, A.C. Garcia-Castro, S. Lopez-Moreno, A. Bautista-Hernandez, E. Bobocioiu, B. Reynard, R. Caracas, A.H. Romero, Phys. Chem. Chem. Phys. 20, 17799 (2018)
B. Reynard, R. Caracas, Chem. Geol. 262, 159 (2009)
S. Babu Pillai, B. Joseph, P.K. Jha, J. Phys. Chem. Sol. 154, 110078 (2021)
P. Dawson, C.D. Hadfield, G.R. Wilkinson, J. Phys. Chem. Sol. 34, 1217 (1973)
H.D. Lutz, in: Coordination Chemistry. Structure and Bonding, Vol. 82, Springer, Berlin, Heidelberg 1995
T.S. Duffy, C. Meade, Y. Fei, H.K. Mao, R.J. Hemley, Am. Mineralog. 80, 222 (1995)
H.D. Lutz, W. Eckers, H. Haeuseler, J. Mol. Struct. 80, 221 (1982)
K. Azuma, T. Oda, S. Tanaka, Comput. Theor. Chem. 963, 215 (2011)
D.M. Bylander, L. Kleinman, Phys. Rev. B 41, 7868 (1990)
W. Shunnian, H.L. Senevirathna, P. Vishakha T. Weerasinghe, P. Wu, Materials 14, 2640 (2021)
T. Murakami, T. Honjo, T. Kuji, Mater. Trans. 52, 1689 (2011)
L. Kumari, W.Z. Li, C.H. Vannoy, R.M. Leblanc, D.Z. Wang, Ceram. Int. 35, 3355 (2009)
M. Raza, S.R. Ali, M. Naeem, Z. Uddin, S. Qaseem, S.I. Ali, S.N. Shah, Int. J. Mod. Phys. B 33, 1950182 (2019)
Chia-Hua Huang, Yueh-Lin Jan, Wen-Chin Lee, J. Electrochem. Soc. 158, H879 (2011)
Li. Tong, M. Ichimura, Materials 14, 724 (2021)
J.I. Pankove, Optical Processes in Semiconductors, Dover Publications, Inc., New York 1975
D.E. Haycock, M. Kasrai, C.J. Nicholls, D.S. Urch, J. Chem. Soc., Dalton Trans. 12, 1791 (1978)
F. Wooten, Optical Properties of Solids, Academic Press, New York 1972
M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, J. Phys. Condens. Matter. 14, 2717 (2002)
A.D. Becke, K.E. Edgecombe, J. Chem. Phys. 92, 5397 (1990)
F. Fuster, A. Sevin, B. Silvi, J. Phys. Chem. A 104, 852 (2000)
A. Savin, B. Silvi, Nature 371, 683 (1994)
R.S. Mulliken, J. Chem. Phys. 23, 1833(1955)
P.O. Löwdin, J. Chem. Phys. 18, 365 (1950)
A.E. Reed, R.B. Weinstock, F. Weinhold, J. Chem. Phys. 83, 735 (1985)
F.L. Hirshfeld, Theor. Chim. Acta 44, 129 (1977)
M.D. Harmony, V.W. Laurie, R.L. Kuczkowski, R.H. Schwendeman, D.A. Ramsay, F.J. Lovas, W.J. Lafferty, A.G. Maki, J. Phys. Chem. Ref. 8, 619 (1979)
P. Kolandaivel, K. Vivekanandan, Mater. Chem. Phys. 34, 115 (1993)
J.E. Bartmess, R.J. Hinde, Can. J. Chem. 83, 2005 (2005)
K. Jaju, D. Pal, A. Chakraborty, S. Chakraborty, Chem. Phys. Lett. 737, 100031 (2019)