2018
DOI: 10.7567/1347-4065/aaee0e
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Electronic structure and thermoelectric properties of Bi2O2Se with GGA and TB-mBJ potentials

Abstract: The electronic structure and thermoelectric (TE) properties of Bi 2 O 2 Se are studied by the first principles and the semiclassical BoltzTraP theory. The optimized equilibrium lattice parameters are very close to the experimental results. The band gap is enhanced significantly to 1.22 eV with Tran-Blaha modified Becke-Johnson (TB-mBJ). The hybridized densities of states (DOS) of Bi atoms p states and O atoms p states forms [Bi 2 O 2 ] 2+ cation. The peak value of S for TB-mBJ is about three times as high as t… Show more

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Cited by 11 publications
(10 citation statements)
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“…When the SOI and vdW corrections were properly accounted for, the lattice parameters were found to be very close to our values (e.g., a = 3.892 Å and c = 12.186 Å in Ref. [75]), and the mBJ gap (1.092 eV [75]) got close to our result (0.954 eV). The small difference can be apparently attributed to different z Bi (which was not reported in Ref.…”
Section: A Bulk Band Structuresupporting
confidence: 86%
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“…When the SOI and vdW corrections were properly accounted for, the lattice parameters were found to be very close to our values (e.g., a = 3.892 Å and c = 12.186 Å in Ref. [75]), and the mBJ gap (1.092 eV [75]) got close to our result (0.954 eV). The small difference can be apparently attributed to different z Bi (which was not reported in Ref.…”
Section: A Bulk Band Structuresupporting
confidence: 86%
“…The small difference can be apparently attributed to different z Bi (which was not reported in Ref. [75] and in many other works). The HSE06 results reported gaps of 0.89 eV [77] and 0.99 eV [78], where the larger value corresponds to the calculation without SOI.…”
Section: A Bulk Band Structurementioning
confidence: 61%
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“…2. The GGA-PBE potential underestimate the experimental band gap by around 50% [48] and a lot of studies are available in literature that TB-mBJ potential can predict band gap comparable with experimental values [49][50][51][52][53][54]. In this study, we have calculated the electronic band structures using two different exchangecorrelation functionals GGA-PBE and TB-mBJ.…”
Section: Band Structure and Density Of Statesmentioning
confidence: 91%
“…However, the difference is normally around 0.1 eV. [ 47–49 ] This is small enough to guarantee that our results remain qualitatively unaffected. Norm‐conserving pseudopotentials are used.…”
Section: Figurementioning
confidence: 99%