Herein, we reported a novel 2D BC ₂ P monolayer with great potential as an anode material for lithium-ion batteries which has the diffusion energies of 0.26 and 0.87 eV and high theoretical capacity of 1018.8 mA g h ⁻¹ , and as the material for CO ₂ adsorption, respectively.

Two-dimensional (2D) semiconductors have shown great prospects for future-oriented optoelectronic applications, whereas the applications of conventional 2D materials are significantly impeded by their low electron mobility (⩽200 cm² V⁻¹ s⁻¹). In this work, strain-mediated fluorine- and hydrogen-passivated 2D Ga₂O₃ systems (FGa₂O₃H) have been explored via using first-principles calculations with the Heyd–Scuseria–Ernzerh and Perdew–Burke–Ernzerhof functionals. Our results reveal a considerable high electron mobility of FGa₂O₃H up to 4863.05 cm² V⁻¹ s⁻¹ as the uniaxial tensile strain reaches 6%, which can be attributed to the enhanced overlapping of wave functions and bonding features. Overall, when applying uniaxial strain monotonously along the a(b) direction from compressive to tensile cases, the bandgaps of 2D FGa₂O₃H increase initially and then decrease, which originates from the changes of σ* anti-bonding in the conduction band minimum and π bonding states in the valence band maximum accompanying the lengthening Ga–O bonds. Additionally, when the tensile strain is larger than 8%, the stronger π bonding at the G point leads to an indirect-to-direct transition. Besides the highest electron mobility observed in n-type doped 2D FGa₂O₃H with 6% tensile strain, the electrical conductivity is enhanced and further elevated as the temperature increases from 300 K to 800 K. The variations of the absorption coefficient in the ultraviolet region are negligible with increasing tensile strain from 0% to 6%, which sheds light on its applications in high-power optoelectronic devices.

By using first principles calculations, we theoretically investigate the electronic structures and the interfacial and optical properties of the two-dimensional tellurene (Te)–gallium arsenide (GaAs) van der Waals heterostructures (vdWHs), i.e., α-Te/GaAs and γ-Te/GaAs, formed using Te and GaAs monolayers. It has been demonstrated that, the semiconductor–semiconductor contacted α-Te/GaAs vdWH exhibits a type-II band alignment with a direct band gap of 0.28 eV while the metal–semiconductor contacted γ-Te/GaAs vdWH has a p-type Schottky contact with a Schottky barrier height (SBH) of 0.36 eV at the interface. The transition from type-II to type-III band alignment is observed firstly in the α-Te/GaAs vdWH when the in-plane biaxial strain is less than −5.2% and larger than 4.4%, meanwhile, the p-type Schottky contact to Ohmic contact transition may be realized in the γ-Te/GaAs vdWH when the in-plane biaxial strain is less than −2.4%. Finally, the maximum optical absorption coefficients of the α- and γ-Te/GaAs vdWHs have been found to be up to 31% and 29%, respectively, and may be modulated effectively by applying in-plane biaxial strain. The obtained results may be of importance in the design of nanoelectronic devices based on the proposed tellurene/GaAs vdWHs.