Excitons, optical spectra, and electronic properties of semiconducting Hf-based MXenes
Semiconducting MXenes are an intriguing two-dimensional (2D) material class with
promising electronic and optoelectronic properties. Here, we focused on recently prepared
Hf-based MXenes, namely, Hf 3 C 2 O 2 and Hf 2 CO 2. Using the first-principles calculation
and excited state corrections, we proved their dynamical stability, reconciled their
semiconducting behavior, and obtained fundamental gaps by using the many-body GW
method (indirect 1.1 and 2.2 eV; direct 1.4 and 3.5 eV). Using the Bethe–Salpeter equation …
promising electronic and optoelectronic properties. Here, we focused on recently prepared
Hf-based MXenes, namely, Hf 3 C 2 O 2 and Hf 2 CO 2. Using the first-principles calculation
and excited state corrections, we proved their dynamical stability, reconciled their
semiconducting behavior, and obtained fundamental gaps by using the many-body GW
method (indirect 1.1 and 2.2 eV; direct 1.4 and 3.5 eV). Using the Bethe–Salpeter equation …
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