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Borophene has triggered a surge of interest due to its outstanding propertiesincluding mechanical flexibility, polymorphism, and opto-electrical anisotropy.Very recently, a novel semi-hydrogenated borophene, called $\alpha'$-4H, wassynthesized in large-scale freestanding samples, which exhibits excellentair-stability and semiconducting nature. Herein, using the density functionaltheory (DFT) and many-body perturbation theory (MBPT), we investigate theelectronic and excitonic optical properties of $\alpha'$-4H borophene. The DFTresults reveal that by breaking the mirror symmetry and increasing the bucklingheight of pure $\alpha'$-borophene, hydrogenation causes an orbitalhybridization and opens an indirect band gap of 1.49 eV in $\alpha'$-4Hborophene. This value is corrected to be 1.98, 2.23, and 2.52 eV under theG0W0, GW0, and GW levels of theory, respectively. The optical spectrum achievedfrom solving the Bethe-Salpeter equation shows an optical band gap of 2.40 eV,which corresponds to a strongly bound and stable bright exciton with a bindingenergy of 1.18 eV. More importantly, the excitonic states are robust againsttension up to 10%, where the monolayer is dynamically stable. We also designand study the bilayer $\alpha'$-4H borophene with different stackings. For theweak van der Waals interactions between the layers, the bilayer can preservemost of the structural and electronic properties of the monolayer. Our studyexposes the underlying physics behind the structural, electronic, and opticalproperties of $\alpha'$-4H borophene and suggests it as a very promisingcandidate for flexible optoelectronic applications.

Electronic and Excitonic Properties of Semi-Hydrogenated Borophene Sheets