2013
DOI: 10.1016/j.commatsci.2012.08.034
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First principle investigation into hexagonal and cubic structures of Gallium Selenide

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Cited by 41 publications
(31 citation statements)
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“…It is worth noticing that the sole use of GGA‐PBE96 to describe exchange‐correlation interaction between the electrons underestimates the material E g (around ≈1 eV), since it neglects the screened Coulomb potential for Hartree–Fock exchange . By contrast, the use of hybrid HSE06 functionals ( Figure a) results in an E g of 1.91 eV, which is similar to experimental values reported in literature (between 1.9 and 2.0 eV) . By reducing the number of layers in the GaSe, the E g progressively increases up to the highest value in 1L‐GaSe (see Figure S1, Supporting Information), i.e., 2.19 eV with the GGA‐PBE96 and 3.14 eV with HSE06 (Figure b).…”
Section: Resultssupporting
confidence: 83%
See 1 more Smart Citation
“…It is worth noticing that the sole use of GGA‐PBE96 to describe exchange‐correlation interaction between the electrons underestimates the material E g (around ≈1 eV), since it neglects the screened Coulomb potential for Hartree–Fock exchange . By contrast, the use of hybrid HSE06 functionals ( Figure a) results in an E g of 1.91 eV, which is similar to experimental values reported in literature (between 1.9 and 2.0 eV) . By reducing the number of layers in the GaSe, the E g progressively increases up to the highest value in 1L‐GaSe (see Figure S1, Supporting Information), i.e., 2.19 eV with the GGA‐PBE96 and 3.14 eV with HSE06 (Figure b).…”
Section: Resultssupporting
confidence: 83%
“…Due to the pseudodirect gap behavior of GaSe, n was set equal to 2. The estimated E g is 1.9 eV, as the one measured for GaSe crystals . Ultraviolet photoelectron spectroscopy (UPS) measurements were performed to determine the Fermi level energy (E F ), i.e., the WF, and the E VBM , of the GaSe flakes .…”
Section: Resultsmentioning
confidence: 99%
“…Gallium selenide (GaSe) is a typical kind of layered metal monochalcogenides, which has a direct band gap energy of ∼2 eV (see Ref. 22) and generally exhibits p-type behavior. 23,24 A single layer of GaSe is composed of covalently bonded Se-Ga-Ga-Se atoms, with the lattice constant 3.74Å and D 3h symmetry.…”
Section: Introductionmentioning
confidence: 99%
“…Our result of the bulk modulus is close to what has been theoretically reported for ε-InSe (44.39 GPa), β-InSe (44.16 GPa) and ε-GaSe (49.62 GPa). 65,95 .…”
Section: Elastic Constantsmentioning
confidence: 99%