Electronic and optical properties of AgAlO2: A first-principles study
In this paper, we present electronic and optical properties of silver-based delafossite compound AgAlO2 (AAO). For the electronic properties, we have computed band structure and density of states. The origin of band structure is elucidated in terms of density of states. A significant contribution in...
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| Published in: | Materials chemistry and physics Vol. 190; no. C; pp. 114 - 119 |
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| Abstract | In this paper, we present electronic and optical properties of silver-based delafossite compound AgAlO2 (AAO). For the electronic properties, we have computed band structure and density of states. The origin of band structure is elucidated in terms of density of states. A significant contribution in band structure comes from Ag-4d and O-2p states around the Fermi level. The estimated band gap shows the indirect semiconducting nature of AAO having the band gap value of 2.34 eV. For the optical properties, we have calculated frequency dependent dielectric functions. The peaks in the imaginary component of dielectric function are explained by electronic transitions in the dispersion relation. Our computed results are in agreement with those available in the literature. The wide band gap and hence transparency for the UV and visible incident light photons makes AAO a precious material for transparent electronics.
•Applied different-different types of exchange-correlations and potentials.•Becke–Johnson with Hubbard potential (BJ + U) is better for 2H-AgAlO2.•Band gap is in reasonable agreement with experimentally reported.•Origin of energy bands is elucidated in terms of density of states.•2H-AgAlO2 is a promising candidate for transparent electronics. |
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| AbstractList | Not provided. In this paper, we present electronic and optical properties of silver-based delafossite compound AgAlO2 (AAO). For the electronic properties, we have computed band structure and density of states. The origin of band structure is elucidated in terms of density of states. A significant contribution in band structure comes from Ag-4d and O-2p states around the Fermi level. The estimated band gap shows the indirect semiconducting nature of AAO having the band gap value of 2.34 eV. For the optical properties, we have calculated frequency dependent dielectric functions. The peaks in the imaginary component of dielectric function are explained by electronic transitions in the dispersion relation. Our computed results are in agreement with those available in the literature. The wide band gap and hence transparency for the UV and visible incident light photons makes AAO a precious material for transparent electronics. •Applied different-different types of exchange-correlations and potentials.•Becke–Johnson with Hubbard potential (BJ + U) is better for 2H-AgAlO2.•Band gap is in reasonable agreement with experimentally reported.•Origin of energy bands is elucidated in terms of density of states.•2H-AgAlO2 is a promising candidate for transparent electronics. |
| Author | Priolkar, K.R. Bhamu, K.C. |
| Author_xml | – sequence: 1 givenname: K.C. surname: Bhamu fullname: Bhamu, K.C. email: kcbhamu85@gmail.com – sequence: 2 givenname: K.R. surname: Priolkar fullname: Priolkar, K.R. |
| BackLink | https://www.osti.gov/biblio/1543572$$D View this record in Osti.gov |
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| CitedBy_id | crossref_primary_10_1007_s12598_019_01237_y crossref_primary_10_1016_j_mtcomm_2023_107689 crossref_primary_10_1016_j_physb_2019_01_037 crossref_primary_10_1016_j_jssc_2017_08_008 crossref_primary_10_1016_j_ijleo_2019_164158 crossref_primary_10_1063_1_5088711 crossref_primary_10_1039_C8TC05917A crossref_primary_10_1016_j_matchemphys_2024_129178 crossref_primary_10_1039_C7RA04288D crossref_primary_10_1016_j_solidstatesciences_2018_12_009 crossref_primary_10_1063_5_0019961 |
| Cites_doi | 10.1016/j.mssp.2015.03.038 10.1063/1.1308103 10.1016/S1293-2558(02)01363-8 10.1021/ja110691t 10.1016/j.matlet.2006.05.042 10.1038/40087 10.1103/PhysRevB.83.075205 10.1021/acs.chemmater.5b00716 10.1103/PhysRevB.57.1505 10.1038/srep05391 10.1039/C3RA47531J 10.1016/j.pcrysgrow.2005.10.001 10.1021/jp806513t 10.1103/PhysRevB.84.035125 10.1103/PhysRevB.79.041403 10.1021/jp063406s 10.1016/j.physb.2013.04.035 10.1088/1468-6996/16/2/024902 10.1088/0268-1242/28/6/065003 10.1038/ncomms3292 10.1016/S1452-3981(23)12976-2 10.1016/j.cpc.2006.03.005 10.1021/ic702197h 10.1088/0953-8984/24/20/205503 10.1103/PhysRev.128.2093 10.1007/s11664-015-4160-3 |
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| Keywords | Density functional theory I-III-VI semiconductor Electronic band structure Optical properties |
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| Snippet | In this paper, we present electronic and optical properties of silver-based delafossite compound AgAlO2 (AAO). For the electronic properties, we have computed... Not provided. |
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| SubjectTerms | Density functional theory Electronic band structure I-III-VI semiconductor Materials Science Optical properties |
| Title | Electronic and optical properties of AgAlO2: A first-principles study |
| URI | https://dx.doi.org/10.1016/j.matchemphys.2016.12.069 https://www.osti.gov/biblio/1543572 |
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