Journal of Synthetic Crystals, Volume. 50, Issue 9, 1625(2021)
Electronic Structure and Optical Properties of K and Ti Doped Mg2Si by First-Principles Study
[3] [3] KATO T, SAGO Y, FUJIWARA H. Optoelectronic properties of Mg2Si semiconducting layers with high absorption coefficients[J]. Journal of Applied Physics, 2011, 110(6): 063723.
[5] [5] JUNG J Y, KIM I H. Solid-state synthesis of Te-doped Mg2Si[J]. Journal of Electronic Materials, 2011, 40(5): 1144-1149.
[6] [6] HAN W D, LI Y H, LI X D, et al. Doping and adsorption mechanism of modifying the eutectic Mg2Si phase in magnesium alloys with rare earth elements: a first-principles study[J]. Applied Surface Science, 2020, 503: 144331.
[8] [8] KUBOUCHI M, HAYASHI K, MIYAZAKI Y. Electronic structure and thermoelectric properties of boron doped Mg2Si[J]. Scripta Materialia, 2016, 123: 59-63.
[9] [9] KOLEZYNSKI A, NIERODA P, JELEN P, et al. Theoretical and experimental spectroscopic studies of Bi dopant location in Mg2Si[J]. Vibrational Spectroscopy, 2015, 76: 31-37.
[10] [10] KATO D, IWASAKI K, YOSHINO M, et al. Control of Mg content and carrier concentration via post annealing under different Mg partial pressures for Sb-doped Mg2Si thermoelectric material[J]. Journal of Solid State Chemistry, 2018, 258: 93-98.
[11] [11] IMAI Y, MORI Y, NAKAMURA S, et al. Energetic consideration of the conduction type of Mg2Si doped with Cu, Ag, or Au using first-principle calculations[J]. Journal of Alloys and Compounds, 2013, 549: 175-178.
[12] [12] YOU S W, PARK K H, KIM I H, et al. Solid-state synthesis and thermoelectric properties of Al-doped Mg2Si[J]. Journal of Electronic Materials, 2012, 41(6): 1675-1679.
[13] [13] TANG X D, WANG G W, ZHENG Y, et al. Ultra rapid fabrication of p-type Li-doped Mg2Si0.4Sn0.6 synthesized by unique melt spinning method[J]. Scripta Materialia, 2016, 115: 52-56.
[16] [16] JANKA O, ZAIKINA J V, BUX S K, et al. Microstructure investigations of Yb- and Bi-doped Mg2Si prepared from metal hydrides for thermoelectric applications[J]. Journal of Solid State Chemistry, 2017, 245: 152-159.
[17] [17] YU H, LUO Y E, WANG X W, et al. Influences of Nd doping on preparing Mg2Si semiconductor thin films by thermal evaporation[J]. Micro & Nano Letters, 2019, 14(7): 737-739.
[18] [18] BARANEK P, SCHAMPS J, NOIRET I. Ab initio studies of electronic structure, phonon modes, and elastic properties of Mg2Si[J]. The Journal of Physical Chemistry B, 1997, 101(45): 9147-9152.
[19] [19] YOKHASING S, CHAARMART K, RITTIRUAM M, et al. Electronic structure and Seebeck coefficient of n-type Mg2Si by molecular orbital calculation[J]. Materials Today: Proceedings, 2018, 5(6): 14074-14078.
[20] [20] CHEN Q, XIE Q. First-principles calculations on the electronic structure and optical properties of Mg2Si epitaxial on Si (111)[J]. Physics Procedia, 2011, 11: 134-137.
[21] [21] CHEN Q, CHEN K, CHEN Q, et al. The influence of lattice vacancy on electrical and optical properties of Mg2Si[J]. Key Engineering Materials, 2017, 727: 581-587.
[24] [24] FISCHER T H, ALMLOF J. General methods for geometry and wave function optimization[J]. The Journal of Physical Chemistry, 1992, 96(24): 9768-9774.
[25] [25] HAMMER B, HANSEN L B, NRSKOV J K. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals[J]. Physical Review B, 1999, 59(11): 7413-7421.
[26] [26] MONKHORST H J, PACK J D. Special points for Brillouin-zone in tegration a reply[J]. Phys Rev B, 1997, 16: 1748.
[27] [27] MADELUNG O. Semiconductors: basic data[M]. Berlin, Heidelberg: Springer Berlin Heidelberg, 1996.
Get Citation
Copy Citation Text
ZHANG Qin, XIE Quan, YANG Wensheng, HUANG Sili. Electronic Structure and Optical Properties of K and Ti Doped Mg2Si by First-Principles Study[J]. Journal of Synthetic Crystals, 2021, 50(9): 1625
Category:
Received: Apr. 27, 2021
Accepted: --
Published Online: Nov. 8, 2021
The Author Email:
CSTR:32186.14.