Mr. Yi-Chia Tsai Profile

Yi-Chia Tsai

at Univ of Illinois at Urbana-Champaign

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Proceedings Article | 5 March 2021 Presentation + Paper

First-principles calculations of N- and P-type doping in wurtzite and zincblende GaN

Yi-Chia Tsai, Can Bayram

Proceedings Volume 11687, 116870X (2021) https://doi.org/10.1117/12.2585115

KEYWORDS: Doping, Gallium nitride, Ionization, Germanium, Silicon, Beryllium, Thermodynamics, Silicon carbide, Magnesium, Carbon

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The formation energies, activation energies, and self-compensation effects of silicon (Si), germanium (Ge), carbon (C), beryllium (Be), and magnesium (Mg) in wurtzite (wz-) and zincblende (zb-) GaN are explored through a unified hybrid density-functional theory. The common donors (Si and Ge) are promising donors for both wz- and zb-GaN due to small activation energies (< 30 meV). The popular acceptor alternatives (C and Be) have smaller activation energies of 490 and 134 meV in zb-GaN relative to that of 590 and 205 meV wz-GaN, respectively. However, neither C nor Be is expected to outperform Mg as the former suffers from considerable activation energy, and a strong self-compensation effect limits the latter. Mg's activation energy in zb-GaN is 153 meV, which is lower than that of 226 meV in wz-GaN. For the selfcompensation effects, C, Si, and Ge favor the interstitial incorporation in wz-GaN than zb-GaN, while Be and Mg behave oppositely. This is attributed to the coherence between the orbital symmetry and the geometrical symmetry of the interstitial site.

Proceedings Article | 5 March 2021 Poster + Presentation + Paper

Electronic surface and heterostructure: band offsets in ternary wurtzite and zincblende III-nitrides

Yi-Chia Tsai, Can Bayram

Proceedings Volume 11686, 116862C (2021) https://doi.org/10.1117/12.2576374

KEYWORDS: Heterojunctions, Quantum wells

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The band structures of wurtzite and zincblende III-nitrides are aligned by the electron affinities and the band gaps calculated using a unified hybrid density-functional theory. Based on the Anderson’s electron-affinity rule, the conduction (and valence) band offsets of 1.60 (1.15), 2.47 (0.30), and 4.07 (1.45) eV have been extracted for wurtzite GaN/InN, AlN/GaN, and AlN/InN interfaces, where the conduction (and valence) band offsets of 1.85 (0.89), 1.32 (0.43), and 3.17 (1.32) eV have been procured for zincblende GaN/InN, AlN/GaN, and AlN/InN interfaces, respectively. The valence band edges of both wurtzite and zincblende ternary III-nitrides could be linearly interpolated because the dominant anion compositions at the valence band maximum have a weak dependence on the cation mole fractions. Contrarily, the large bowings on the conduction band edges are attributed to the cation-like nature. Both wurtzite and zincblende AlGaN behaves differently from InGaN and AlInN because (1) the conduction band edges at Γ-valley are composed of anion orbitals, which account for the linear relationship between the conduction band edges and the cation mole fractions, and (2) the conduction band edges of zincblende Al_xGa_1-xN shift from Γ- to X-valley when x > 0.65, which results in an anion-to- cation transition and leads to a large conduction-band-edge bowing.

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