Abstract
The electronic band structures and excited states of III-V semiconductors such as GaP, AlP, AlAs, and AlSb for various polytypes are determined employing the screened-exchange density functional calculations implemented in the full-potential linearized augmented plane-wave methods. We demonstrate that GaP and AlSb in the wurtzite (WZ) structure have direct gap while III-V semiconductors in the zinc blende, 4H, and 6H structures considered in this study exhibit an indirect gap. Furthermore, we find that inclusion of Al atoms less than 17% and 83% in the hexagonal AlxGa1- xP and AlxGa1-xAs alloys, respectively, leads to a direct transition with a gap energy of ∼2.3 eV. The feasibility of III-V semiconductors with a direct gap in WZ structure offers a possible crystal structure engineering to tune the optical properties of semiconductor materials.
| Original language | English |
|---|---|
| Article number | 132101 |
| Journal | Applied Physics Letters |
| Volume | 104 |
| Issue number | 13 |
| DOIs | |
| Publication status | Published - Mar 31 2014 |
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ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)
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Electronic bands and excited states of III-V semiconductor polytypes with screened-exchange density functional calculations. / Akiyama, Toru; Nakamura, Kohji; Ito, Tomonori; Freeman, Arthur J.
In: Applied Physics Letters, Vol. 104, No. 13, 132101, 31.03.2014.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Electronic bands and excited states of III-V semiconductor polytypes with screened-exchange density functional calculations
AU - Akiyama, Toru
AU - Nakamura, Kohji
AU - Ito, Tomonori
AU - Freeman, Arthur J
PY - 2014/3/31
Y1 - 2014/3/31
N2 - The electronic band structures and excited states of III-V semiconductors such as GaP, AlP, AlAs, and AlSb for various polytypes are determined employing the screened-exchange density functional calculations implemented in the full-potential linearized augmented plane-wave methods. We demonstrate that GaP and AlSb in the wurtzite (WZ) structure have direct gap while III-V semiconductors in the zinc blende, 4H, and 6H structures considered in this study exhibit an indirect gap. Furthermore, we find that inclusion of Al atoms less than 17% and 83% in the hexagonal AlxGa1- xP and AlxGa1-xAs alloys, respectively, leads to a direct transition with a gap energy of ∼2.3 eV. The feasibility of III-V semiconductors with a direct gap in WZ structure offers a possible crystal structure engineering to tune the optical properties of semiconductor materials.
AB - The electronic band structures and excited states of III-V semiconductors such as GaP, AlP, AlAs, and AlSb for various polytypes are determined employing the screened-exchange density functional calculations implemented in the full-potential linearized augmented plane-wave methods. We demonstrate that GaP and AlSb in the wurtzite (WZ) structure have direct gap while III-V semiconductors in the zinc blende, 4H, and 6H structures considered in this study exhibit an indirect gap. Furthermore, we find that inclusion of Al atoms less than 17% and 83% in the hexagonal AlxGa1- xP and AlxGa1-xAs alloys, respectively, leads to a direct transition with a gap energy of ∼2.3 eV. The feasibility of III-V semiconductors with a direct gap in WZ structure offers a possible crystal structure engineering to tune the optical properties of semiconductor materials.
UR - http://www.scopus.com/inward/record.url?scp=84898060346&partnerID=8YFLogxK
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U2 - 10.1063/1.4870095
DO - 10.1063/1.4870095
M3 - Article
VL - 104
JO - Applied Physics Letters
JF - Applied Physics Letters
SN - 0003-6951
IS - 13
M1 - 132101
ER -