TY - GEN

T1 - Density functional theory (DFT) - Based GW+BSE calculations to investigate the influence of substitution of Ga with Al on the band gap and the optical spectra of Al x Ga1- xN (x = 0, 0.125, 0.25, 1)

AU - Amaliah, N.

AU - Majidi, Muhammad Aziz

PY - 2018/10/22

Y1 - 2018/10/22

N2 - Semiconductors have long been the main materials used in the manufacture of charge-based as well as photonic-based electronic devices. GaN, owing to its wide-band gap, is often used for light-emitting diodes, and other optoelectronic applications. To adjust to the desired energy band gap, GaN is often combined with Al in form of AlxGa1-xN, which is expected to have a wider band gap than that of pure GaN. The increase of aluminum content yields an increase of electron activation energy. Here, we theoretically investigate how the band structure and optical spectrum evolve as the aluminum content is varied, by performing Density Functional Theory (DFT) calculation on pure wurtzite GaN and AlxGa1-xN (with x = 0.125 and 0.25). Simple band structures without rigorous treatment of the electron-electron interactionss are obtained through Plane-Wave Self-Consistent Field (PWSCF) calculation of DFT. The correction to the band gap due to electron-electron interactions is expected from the implementation of GW method. While, excitonic signal in optical spectrum is expected to arise upon the implementation of Bethe-Salpeter equation. Our calculation results show that the band gap increases with x in the region of x values we study.

AB - Semiconductors have long been the main materials used in the manufacture of charge-based as well as photonic-based electronic devices. GaN, owing to its wide-band gap, is often used for light-emitting diodes, and other optoelectronic applications. To adjust to the desired energy band gap, GaN is often combined with Al in form of AlxGa1-xN, which is expected to have a wider band gap than that of pure GaN. The increase of aluminum content yields an increase of electron activation energy. Here, we theoretically investigate how the band structure and optical spectrum evolve as the aluminum content is varied, by performing Density Functional Theory (DFT) calculation on pure wurtzite GaN and AlxGa1-xN (with x = 0.125 and 0.25). Simple band structures without rigorous treatment of the electron-electron interactionss are obtained through Plane-Wave Self-Consistent Field (PWSCF) calculation of DFT. The correction to the band gap due to electron-electron interactions is expected from the implementation of GW method. While, excitonic signal in optical spectrum is expected to arise upon the implementation of Bethe-Salpeter equation. Our calculation results show that the band gap increases with x in the region of x values we study.

KW - Bethe-Salpeter equation

KW - GW method

KW - density functional theory

UR - http://www.scopus.com/inward/record.url?scp=85056116390&partnerID=8YFLogxK

U2 - 10.1063/1.5064035

DO - 10.1063/1.5064035

M3 - Conference contribution

AN - SCOPUS:85056116390

T3 - AIP Conference Proceedings

BT - Proceedings of the 3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017

A2 - Yuniati, Ratna

A2 - Mart, Terry

A2 - Anggraningrum, Ivandini T.

A2 - Triyono, Djoko

A2 - Sugeng, Kiki A.

PB - American Institute of Physics Inc.

T2 - 3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017

Y2 - 26 July 2017 through 27 July 2017

ER -