Electronic structure and optical properties of In- and Vacancy-doped 6H-SiC: a first-principles study
Tóm tắt
The paper aims to investigative the cacuses and impacts of In- and Vacancy-doped to 6H-SiC, expecting that improving optical properties of materials. Design-Using the first-principles calculations, we discuss the electronic structure and optical properties of different doped 6H-SiC systems. The results show that In-doped 6H-SiC becomes a direct bandgap p-type semiconductor and the energy bandgap is reduced from the intrinsic 2.059 to 1.515 eV. We demonstrate the stability of the systems through the formation energy analysis, meanwhile identify their physical origins and discuss applications of all structures in electronic devices within optical analysis. Find the energy beginning values of the VSi-doped and VC-doped systems’ optical absorption spectrums and extend to 0.4 2 eV and 0.11 eV respectively compared with the original 3.23 eV. In the visible light region, the reflectivity images of the VC/VSi and (In, VSi)-codoped systems rise obviously. The optical properties of all doping systems were analyzed to be improved compared with the intrinsic, all above mentioned provide a theoretical basis for the fabrication of spintronic and optical devices.
Từ khóa
Tài liệu tham khảo
Miao MS, Lambrecht WRL (2006) Electronic structure and magnetic properties of transition-metal-doped 3C and 4H silicon carbide. Physical Review B 74(23):527–529
Los AV (2007) Ab initio studies of magnetism in transition-metal-doped silicon carbide. Physical Review B 76(16):165204
Pan FC, Chen ZP, Lin XL, Zheng F, Wang XM, Chen HM (2016) Electronic structure and magnetic properties of (Cu, N)- codoped 3C-SiC studied by first-principles calculations. Chinese Physics B 25(9):096108
Prakash J, Venugopalan R, Tripathi BM, Ghosh SK, Chakravartty JK, Tyagi AK (2015) Chemistry of one dimensional silicon carbide materials: principle, production, application and future prospects. Prog Solid State Chem 43(3):98–122
Islam A, Islam MS, Ferdousi N, Park J, Bhuiyan AG, Hashimoto A (2019) Anomalous temperature dependent thermal conductivity of two-dimensional silicon carbide. Nanotechnology 30(44):445707
Wu ZH, Liu WD, Zhang LC, Lim S (2020) Amorphization and dislocation evolution mechanisms of single crystalline 6H-SiC. Acta Mater 182:60–67
Huang YH, Jiang DL, Zhang H et al (2017) The magnetic research and theoretical calculation of Al substituted 6H-SiC. Acta Physica Sinica 66(01):307–313
Lin L, Zhu LH, Xu YH et al (2018) First-principles calculation of the electronic structure of N-doped 6H-SiC. J Chin Ceram Soc 46(04):541–549
Lin L, Yan LB et al (2020) First-principles investigations of the effect of V and Fe dopants on the magnetic and optical properties of 4H-SiC. Thin Solid Films 709:138182
Zou J, Zhou TY, Xiong ZG et al (2020) First-principles study of the electronic structure and optical properties of La-doped 6H-SiC. J At Mol Phys 37(02):267–271
Al Azri M, Elzain M, Bouziane K, Chérif SM (2013) First principle calculation of the electronic and magnetic properties of Mn-doped 6H-SiC. Eur Phys J B 86(9):402
Wang YX, Xie Q, Zou J (2021) First-principles study of Mn-doped 6H-SiC. J At Mol Phys 38(06):151–156
Debbichi M et al (2014) Room temperature ferromagnetism in Cd-doped ZnO thin films through defect engineering. J Alloy Compd 598:120–125
Houmad M et al (2016) Optical and magnetic properties of Mn doped 4H-SiC: first principal calculations. 4th International Renewable and Sustainable Energy Conference (IRSEC); Nov 14–17, vol MOROCCO2016. Marrakech, p 698
Houmad M, Zaari H et al (2016) Optical properties of titanium and iron doped 3C-SiC behaviors TB-mBJ. Chin J Phys 54(6):960–967
Houmad M, Zarhri Z et al (2018) Ferromagnetism induced by double impurities Mn and Cr in 3C-SiC. Chin J Phys 56(1):404–410
Said H et al (2023) Ab investigations of a CoBiS monolayer with and without point defects. Phys Chem Chem Phys 25(2):1187–1195
Zhang B et al (2020) Mechanism of ferromagnetism in (Fe, Co)-codoped 4H-SiC from density functional theory. Communications in Theoretical Physics 72(5):055502
Meng BB, Yuan DD, Xu SL (2019) Atomic-scale characterization of slip deformation and nanometric machinability of single-crystal 6H-SiC. Nanoscale Research Letters 14(1):309
Capitani GC, Di Pierro S, Tempesta G (2007) The 6H-SiC structure model: further refinement from SCXRD data from a terrestrial moissanite. Am Miner 92(2–3):403–407
Mesquita D (1967) Refinement of the crystal structure of SiC type 6H. Acta Crystal 23:610
Liu EK, Zhu BS, Luo JS (2010) Semiconductor physics, 7th edn. Publishing House of Electronics Industry, Beijing, p 82
Clark S, Segall M, Pickard C, Hasnip P et al (2005) First principles methods using CASTEP. Zeitschrift Kristallographie-Crystalline Mater 220(5–6):567–570
Toyoda M, Akai H, Sato K, Katayama-Yoshida H (2006) Electronic structures of (Zn, TM)O (TM: V, Cr, Mn, Fe Co, and Ni) in the self-interaction-corrected calculations. Physical B-Condensed Matter 376:647–650
Vanderbilt. (1990) Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B Condens Matter 41(11):7892–5
Xie CK, Xu PS, Xu FQ, Pan HB, Li YH (2003) First-principles studies of the electronic and optical properties of 6H-SiC. Physical B-Condensed Matter 336(3–4):284–289
Xu B, Song L, Peng G et al (2019) Thermoelectric performance of monolayer Bi2Te2 Se of ultra low lattice thermal conductivity. Phys Lett A 383:125864
Cui HW, Zhang FC (2016) First-principles study on the electronic structure and optical properties of Sn-doped ZnO. Acta Optica Sinica 1:0716002
Sun J, Zhou XF et al (2006) First-principles study of electronic structure and optical properties of heterodiamond BC2N. Phys Rev B 73:045108