Investigation of electronic structure, optical properties, map of electrostatic potential, and toxicity of HfO<inf>2</inf>, Hf<inf>0.88</inf>Si<inf>0.12</inf>O<inf>2</inf>, Hf<inf>0.88</inf>Ge<inf>0.12</inf>O<inf>2</inf> and Hf<inf>0.88</inf>Sn<inf>0.12</inf>O<inf>2</inf> by computational and virtual screening
- Publisher:
- Springer Nature
- Publication Type:
- Journal Article
- Citation:
- Journal of Computational Electronics, 2023, 22, (1), pp. 1-16
- Issue Date:
- 2023-02-01
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|---|---|---|---|---|---|
| Investigation of electronic structure, optical properties, map of electrostatic potential, and toxicity of Hf.pdf | 7.52 MB |
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This research work presents a computational investigation of hafnium(IV) oxide and its crystals doped by Si, Ge and Sn atoms, replacing the oxygen atom in HfO2. Hafnium(IV) oxide, which has a wide band gap, has been used in power electronics applications as insulator for resistive random access memory (RRAM) in metal–oxide–semiconductor field effect transistors (MOSFETs). However, this gives rise to the serious issue of high resistance in optoelectronic devices. In this work, hafnium(IV) oxide was selected to investigate the change in band gap after large-area-surface doping with Si, Ge, and Sn. The lattice parameters and band gap values were calculated using the Perdew–Burke–Ernzerhof (PBE), revised Perdew–Burke–Ernzerhof (RPBE), Perdew–Wang (PW91), Wu–Cohen (WC), and Perdew–Burke–Ernzerhof for solids (PBEsol) nonlocal functionals of the generalized gradient approximation (GGA). This first-principles method based on density functional theory (DFT) was employed to investigate the structural geometry, electronic structure, and optical properties using conventional calculations for HfO2 executed with the computational tools of the CASTEP code from the Materials Studio 8.0 software program. The band gap was recorded at 4.340 eV, 2.033 eV, 1.686 eV, and 3.210 eV for HfO2, Hf0.88Si0.12O2, Hf0.88Ge0.12O2, and Hf0.88Sn0.12O2 crystals, respectively, through GGA with the PBE functional. Further investigations were conducted for GGA with RPBE, GGA with PW91, GGA with WC, and GGA with PBEsol. The results revealed band gap values for HfO2, Hf0.88Si0.12O2, Hf0.88Ge0.12O2, and Hf0.88Sn0.12O2 of 4.427 eV, 2.093 eV, 1.744 eV, and 3.262 eV, respectively, using GGA with WC; 4.333 eV, 2.032 eV, 1.675 eV, and 3.172 eV, respectively, using GGA with PW91; 4.252 eV, 2.002 eV, 1.632 eV, and 3.086 eV, respectively, using GGA with WC; and 4.245 eV, 2.001 eV, 1.629 eV, and 3.076 eV, respectively, using GGA with PBEsol. However, the PBE functional of GGA showed the best electronic band gap, which was similar to the experimental value of the reference crystal (HfO2). The density of states (DOS) and partial density of states (PDOS) were also simulated and calculated to evaluate the nature of 6s2, 5p6, 4f14, and 5d2 orbitals for a Hf atom, 3s2 and 2p6 orbitals for a Si atom, 4s2, 3p6, and 3d10 orbitals for a Ge atom, 4d10, 5s2, and 5p2 orbitals for a Sn atom, and 2s and 2p orbitals for an O atom of Hf0.88Ge0.12O2 and Hf0.88Sn0.12O2 crystals. The optical properties (absorption, reflection, refractive index, conductivity, dielectric function, and loss function), electrostatic potential map, and toxicity were calculated for all crystals. Graphical abstract: [Figure not available: see fulltext.]
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