Abstract
The Beryllium-doped (Be-doped) diamond and Beryllium related (Be-X) co-doped diamond have been carefully investigated by the density functional theory (DFT) to explore the possibility to achieve effective and shallow n-type doping in diamond. Although the ionization energy and formation energy of interstitial/substitutional Be-doped diamond is not ideal, the introduction of Be-related co-doping techniques (Be-N/O/S) greatly improves the electrical properties in diamonds. We found, for the first time, n-type diamond doping can be realized in Be-N, Be-O and Be-S co-doped systems, among which Be-N3 has the best performance. Be-N3 has the advantages of low ionization energy (0.25 eV), low formation energy (−1.59 eV), and direct bandgap. The N-2p states play a crucial role in the conduction band edge of Be-N3 co-doped diamond. Hence, the Be-N3 could be expected to become a promising alternative for N-type shallow doping in diamond.
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References
Shen, S., Shen, W., Liu, S., et al.: First-principles calculations of co-doping impurities in diamond. Mater. Today Commun. 23, 100847 (2019)
Li, Y., Liao, X., Guo, X., et al.: Improving thermal conductivity of epoxy-based composites by diamond-graphene binary fillers. Diam. Relat. Mater. 126, 126 (2022)
Zhang, Z., Lin, C., Yang, X., et al.: Solar-blind imaging based on 2-inch polycrystalline diamond photodetector linear array. Carbon 173(42), 427–432 (2021)
Liu, X., et al.: Boron–oxygen complex yields n-type surface layer in semiconducting diamond. Proc. Natl. Acad. Sci. 116(16), 7703–7711 (2019)
Czelej, K., Śpiewak, P., Kurzydłowski, K.J.: Electronic structure and n-type doping in diamond from first principles. MRS Adv. 1(16), 1093–1098 (2016). https://doi.org/10.1557/adv.2016.87
Kajihara, S.A., et al.: Nitrogen and potential n-type dopants in diamond. Phys. Rev. Lett. 66(15), 2010–2013 (1991)
Goss, J.P., Briddon, P.R.: Theoretical study of Li and Na as n-type dopants for diamond. Phys. Rev. B 75(7), 2978–2984 (2007)
Shah, Z.M., Mainwood, A.: A theoretical study of the effect of nitrogen, boron and phosphorus impurities on the growth and morphology of diamond surfaces. Diam. Relat. Mater. 17(7–10), 1307–1310 (2008)
Kato, H.: Diamond bipolar junction transistor device with phosphorus-doped diamond base layer. Diam. Relat. Mater. 27, 19–22 (2012)
Sque, S.J., Jones, R., Goss, J.P., et al.: Shallow donors in diamond: chalcogens, pnictogens, and their hydrogen complexes. Phys. Rev. Lett. 92(1), 017402 (2004)
Prins, J.F.: n-type semiconducting diamond by means of oxygen-ion implantation. Phys. Rev. B 61(11), 7191–7194 (2000)
Kato, H., Makino, T., Yamasaki, S., et al.: n-type diamond growth by phosphorus doping on (001)-oriented surface. MRS Proc. 1039(40), 6189 (2007)
Delun, Z., Tang, L., Geng, Y., et al.: First-principles calculation to N-type LiN Co-doping and Li doping in diamond. Diam. Relat. Mater. 110, 108070 (2020)
Tang, L., Yue, R., Wang, Y.: N-type BS co-doping and S doping in diamond from first principles. Carbon 130, 458–465 (2018)
Shao, Q.Y., Wang, G.W., Zhang, J., et al.: First principles calculation of lithium-phosphorus co-doped diamond. Condens. Matter Phys. 16(1), 1 (2013)
Zhou, D., Tang, L., Zhang, J., Yue, R., Wang, Y.: n-type B-N co-doping and N doping in diamond from first principles. In: Groen, D., de Mulatier, C., Paszynski, M., Krzhizhanovskaya, V.V., Dongarra, J.J., Sloot, P.M.A. (eds.) Computational Science (ICCS 2022). LNCS, pp. 530–540. Springer, Cham (2022). https://doi.org/10.1007/978-3-031-08751-6_38
Sun, S., Jia, X., Zhang, Z., et al.: HPHT synthesis of boron and nitrogen co-doped strip-shaped diamond using powder catalyst with additive h-BN. J. Cryst. Growth 377(15), 22–27 (2013)
Ueda, K., Kasu, M.: Beryllium-doped single-crystal diamond grown by microwave plasma CVD. Diam. Relat. Mater. 18(2–3), 121–123 (2009)
Sancho-Garcı́a, J.C., Brédas, J.L., Cornil, J.: Assessment of the reliability of the Perdew–Burke–Ernzerhof functionals in the determination of torsional potentials in π-conjugated molecules. Chem. Phys. Lett. 377(1–2), 63–68 (2003)
Jones, R., Goss, J.P., Briddon, P.R.: Acceptor level of nitrogen in diamond and the 270-nm absorption band. Phys. Rev. B: Condens. Matter 80(3), 1132–1136 (2009)
Zongbao, L., Yong, L., Ying, W., et al.: Synergistic effect in B and N co-doped Ib-type diamond single crystal: a density function theory calculation. Can. J. Phys. 94(9), 929–932 (2016)
Rilby, D.P.: Lattice constant of diamond and the C-C single bond. Nature 153(3889), 587–588 (1944)
Freysoldt, C., Grabowski, B., Hickel, T., et al.: First-principles calculations for point defects in solids. Rev. Mod. Phys. 86(1), 253 (2014)
Kajihara, S.A., Antonelli, A., Bernholc, J., Car, R.: Nitrogen and potential n-type dopants in diamond. Phys. Rev. Lett. 66(15), 2010–2013 (1991)
Goss, J.P., Briddon, P.R., Eyre, R.J.: Donor levels for selected n-type dopants in diamond: a computational study of the effect of supercell size. Phys. Rev. B: Condens. Matter 74(24), 4070–4079 (2006)
Miyazaki, T., Okushi, H.: A theoretical study of a sulfur impurity in diamond. Diam. Relat. Mater. 10(3–7), 449–452 (2001)
Schwingenschlögl, U., Chroneos, A., Schuster, C., et al.: Doping and cluster formation in diamond. J. Appl. Phy. 110(V110N5), 162 (2011)
Jing, Z., Li, R., Wang, X., et al.: Study on the microstructure and electrical properties of boron and sulfur codoped diamond films deposited using chemical vapor deposition. J. Nanomater. 2014(21), 4338–4346 (2014)
Eaton, S.C., Anderson, A.B., Angus, J.C., et al.: Diamond growth in the presence of boron and sulfur. Diam. Relat. Mater. 12(10–11), 1627–1632 (2003)
Moussa, J.E., Marom, N., Sai, N., Chelikowsky, J.R.: Theoretical design of a shallow donor in diamond by lithium-nitrogen codoping. Phys. Rev. Lett. 108(22), 226404 (2012)
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Zhou, D., Zhang, J., Yue, R., Wang, Y. (2023). First-Principles Calculation to N-type Beryllium Related Co-doping and Beryllium Doping in Diamond. In: Mikyška, J., de Mulatier, C., Paszynski, M., Krzhizhanovskaya, V.V., Dongarra, J.J., Sloot, P.M. (eds) Computational Science – ICCS 2023. ICCS 2023. Lecture Notes in Computer Science, vol 14073. Springer, Cham. https://doi.org/10.1007/978-3-031-35995-8_20
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