Based on hybrid density functional theory (DFT) calculations, we propose a new two-dimensional (2D) B-C-N material, graphitic-B 3 C 2 N 3 (g-B 3 C 2 N 3 ), with the promising prospect of metal-free photocatalysis. We find it to be a near ultraviolet (UV) absorbing direct band gap (3.69 eV) semiconductor with robust dynamical and mechanical stability. Estimating the band positions with respect to water oxidation and hydrogen reduction potential levels along with a detailed analysis of reaction mechanism of hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), we observe that g-B 3 C 2 N 3 monolayer can be efficiently used for hydrogen fuel generation over entire pH range as well as for spontaneous water splitting at basic pH range. Upon biaxial strain application, band positions get realigned along with the free energy change that is involved in HER and OER. Consequently, operational range of pH for OER gets broadened and the proposed material exhibits the ability to perform spontaneous and simultaneous oxidation and reduction even in neutral pH. The combination of pH variation and applied strain can be used as a key to control the reducing and/or oxidizing abilities precisely for diverse photocatalytic reactions to attain environmental sustainability.
Magnetism in low-dimensional materials has been of sustained interest due to its intriguing quantum mechanical origin and promising device applications. Here, we propose a buckled honeycomb lattice of stoichiometry SiP3...
First-principles calculations are
carried out to address the structural
stability and width-dependent electronic properties of the hydrogen
(H)-, fluorine (F)-, and chlorine (Cl)-passivated armchair and zigzag
nanoribbons (NRs) of beryllium nitride (Be3N2). The negative value of cohesive and edge formation energies implies
the thermodynamic stability of NRs. With regard to the electronic
properties, all NRs are direct band gap semiconductors and the band
gap (ranging from 2.0 to 3.78 eV) strongly depends on the edge functionalization.
The band gap inversely varies with the ribbon width for H-passivated
NRs. Interestingly, band gap is almost width-independent for the F-
and Cl-passivated NRs. The edge asymmetric effect (σ and π*
orbitals) causes the lower band gap in F- and Cl-passivated NRs. The
significant orbital contribution of atoms is analyzed from the projected
density of states and partial charge density plots of the valence
band maximum and conduction band minimum. The work function (WF) of
NRs is quite sensitive to edge functionalization and confirms the
tunable emission behavior of the electrons. The adjustable band gap
and the WF of NRs approve their efficient applications in nanoelectronics
such as field-emission and optoelectronic devices.
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