Density Functional Theory Simulations of Semiconductors for Photovoltaic Applications: Hybrid Organic-Inorganic Perovskites and III/V Heterostructures

Table 2

Electronic band-gap energies at 𝑇=0 K without SOC derived from experiment [55, 63] and LDA + G₀W₀ simulations for unstrained and strained bulk GaAs.

Energy gap (eV)	Unstrained GaAs (G0W0)	Strained GaAs (G0W0)	Strained GaAs (exp.)
Γ→Γ	1.22	1.39	1.91
𝑋𝑧→Γ	1.76	1.92	2.29
𝑋𝑥𝑦→𝑀	1.76	1.41	1.84