Correction: Interlayer coupling prolonged the photogenerated carrier lifetime of few layered BiOS semiconductors.

Correction for 'Interlayer coupling prolonged the photogenerated carrier lifetime of few layered Bi2OS2 semiconductors' by Xianghong Niu et al., Nanoscale, 2020, 12, 6057-6063, DOI: 10.1039/D0NR00447B.

Interlayer coupling prolonged the photogenerated carrier lifetime of few layered BiOS semiconductors.

Layered semiconductors with broad photoabsorption, a long carrier lifetime and high carrier mobility are of crucial importance for high-performance optoelectronic and photovoltaic devices; however it is hard to satisfy these requirements simultaneously in a system due to the opposite dependence on the layer thickness. Herein, by means of ab initio time-domain nonadiabatic molecular dynamic simulations, we find a new mechanism in Bi2OS2 nanosheets inducing an anomalous layer-dependent property of carrier lifetimes, which makes the few layered Bi2OS2 a possible system for fulfilling the above requirements concurrently. It is revealed that the interlayer dipole-dipole interaction in few layered Bi2OS2 effectively breaks the two-fold degenerate orbitals of [BiS2] layers, which not only cuts down the overlap of the electron and hole wave functions, but also accelerates the electron decoherence process.

Charge Separation and Exciton Dynamics at Polymer/ZnO Interface from First-Principles Simulations.

Charge separation and exciton dynamics play a crucial role in determining the performance of excitonic photovoltaics. Using time-dependent density functional theory with a range-separated exchange-correlation functional as well as nonadiabatic ab initio molecular dynamics, we have studied the formation and dynamics of charge-transfer (CT) excitons at polymer/ZnO interface. The interfacial atomic structure, exciton density of states and conversions between exciton species are examined from first-principles.

Quantum phase transitions and topological proximity effects in graphene nanoribbon heterostructures.

Topological insulators are bulk insulators that possess robust chiral conducting states along their interfaces with normal insulators. A tremendous research effort has recently been devoted to topological insulator-based heterostructures, in which conventional proximity effects give rise to a series of exotic physical phenomena. Here we establish the potential existence of topological proximity effects at the interface between a topological insulator and a normal insulator, using graphene-based heterostructures as prototypical systems.

Tuning the vertical location of helical surface states in topological insulator heterostructures via dual-proximity effects.

In integrating topological insulators (TIs) with conventional materials, one crucial issue is how the topological surface states (TSS) will behave in such heterostructures. We use first-principles approaches to establish accurate tunability of the vertical location of the TSS via intriguing dual-proximity effects. By depositing a conventional insulator (CI) overlayer onto a TI substrate (Bi₂Se or Bi₂Te₃), we demonstrate that, the TSS can float to the top of the CI film, or stay put at the CI/TI interface, or be pushed down deeper into the otherwise structurally homogeneous TI substrate.

Comparative DFT study of N2 and NO adsorption on vanadium clusters V(n) (n = 2-13).

Using gradient-corrected density functional theory, we have comparatively studied the adsorption properties of diatomic molecules N(2) and NO on vanadium clusters up to 13 atoms. Spontaneous dissociation is found for N(2) adsorbing on V(n) with n = 4-6, 12, and for NO with n = 3-12, respectively, whereas for the rest of the clusters, N(2) (NO) molecularly adsorbs on the cluster for all the possible sites. The incoming N(2) retains the magnetism of V(n) except for V(2) and V(6) whose moments are quenched from 2 μ(B) to zero.

Comparative ab initio study of CO adsorption on Sc(n) and Sc(n)O (n = 2-13) clusters.

Using a cluster model, we investigated the similarities and differences in chemical activity and the magnetic properties of Sc(n) clusters (n = 2-13) and their oxides, Sc(n)O, toward CO molecule adsorption via a spin-polarized density functional theory approach. The Sc(n) and Sc(n)O clusters have similar chemical activity at small sizes of n = 2-10, whereas remarkable differences are observed at large sizes of n = 11-13. More interestingly, different magnetic responses are found in the Sc(n) and Sc(n)O clusters with the presence of CO molecule: The magnetic moment is attenuated significantly for Sc(n) with n = 2, 4, 12, and 13, whereas for Sc(n)O, it is enhanced at n = 4 and 13 and is reduced for n = 7, 8, 10, and 11.

Density functional theory study of the interaction of carbon monoxide with bimetallic Co-Mn clusters.

Using spin-polarized density functional calculations, we have studied the interaction of carbon monoxide (CO) with bimetallic Co(n)Mn (n = 1-6) and Co(n)Mn(6-n) (n = 0-6) clusters. Various adsorption sites including atop, hollow, and bridge adsorption patterns and different possible spin states are considered. The CO molecule prefers to adsorb at the Co site rather than at the Mn site.

Ab initio study of the structure and magnetism of atomic oxygen adsorbed Scn (n = 2-14) clusters.

We have investigated the structure and magnetism of atomic oxygen adsorbed Sc(n) (n = 2-14) clusters by using the ab initio density functional theory approach. The oxygen atom tends to attack the hollow site in the ground state structures, and the bridge site in some metastable structures. The adsorption energies exhibit clear size-dependent variation, with maxima at n = 6, 10, 12 and minima at n = 4, 7 and 13, which can be assigned to the stability of the corresponding pure Sc(n) clusters.

Density functional study of CO adsorption on Sc(n) (n=2-13) clusters.

The adsorption properties of a single CO molecule on Sc(n) (n=2-13) clusters are studied by means of a density functional theory with the generalized gradient approximation. Two adsorption patterns are identified. Pattern a (n=3, 4, 6, 8, 11, and 12), CO binds to hollow site while Pattern b (n=5, 7, 9, 10, and 13), CO binds to bridge site accompanied by significantly lengthening of the Sc-Sc bond.