11 research outputs found
One-dimensional hexagonal boron nitride conducting channel
Hexagonal boron nitride (hBN) is an insulating two-dimensional (2D) material with a large bandgap. Although known for its interfacing with other 2D materials and structural similarities to graphene, the potential use of hBN in 2D electronics is limited by its insulating nature. Here, we report atomically sharp twin boundaries at AA???/AB stacking boundaries in chemical vapor deposition???synthesized few-layer hBN. We find that the twin boundary is composed of a 6???6??? configuration, showing conducting feature with a zero bandgap. Furthermore, the formation mechanism of the atomically sharp twin boundaries is suggested by an analogy with stacking combinations of AA???/AB based on the observations of extended Klein edges at the layer boundaries of ABstacked hBN. The atomically sharp AA???/AB stacking boundary is promising as an ultimate 1D electron channel embedded in insulating pristine hBN. This study will provide insights into the fabrication of single-hBN electronic devices
Inaccuracy of Density Functional Theory Calculations for Dihydrogen Binding Energetics onto Ca Cation Centers
We investigate the mechanism of dihydrogen adsorption onto Ca cation centers, which has been the significant focus of recent research for hydrogen storage. We particularly concentrate on reliability of commonly used density-functional theories, in comparison with correlated wave function theories. It is shown that, irrespective of the chosen exchange-correlation potentials, density-functional theories result in unphysical binding of H2 molecules onto Ca1+ system. This suggests that several previous publications could contain a serious overestimation of storage capacity at least in part of their results.open262
Ab initio study of Kubas-type dihydrogen fixation onto d-orbital states of Ca adatoms
We investigate the Kubas-type attraction of dihydrogen onto Ca adatoms and validity of approximated density functionals for such problems. Dihydrogens can be bound to Ca adatom sites only when the Ca adsorption configurations stabilize the 3d orbitals. When the valency of the Ca site is dominated by the 4s orbital, the binding strength of dihydrogens is negligible. For such cases, exchange functional adopted in the popular density-functionals can possibly lead to an over-stabilization of the dihydrogen binding states. We show that marginally activated graphene surfaces can induce such stabilization of the 3d-orbital states of the adsorbed Ca.close5
Effects of defects and non-coordinating molecular overlayers on the work function of graphene and energy-level alignment with organic molecules
To elucidate the features of graphene as an electrode material, we studied the effect of defects and molecular overlayers on the work function of graphene using density-functional theory. We found that in-plane geometrical deformations (such as Stone-Thrower-Wales defects, carbon vacancies, and hydrogenated edges) have only a marginal effect. In contrast, intercalated alkaline atoms (K or Li) and overlayers of superhalogen species (BF4 and PF6) radically change the work function. We show that the geometry of the sp(2) carbon surface remains robust after electron transfer to superhalogens, and the Fermi level could be well aligned with the energy levels of organic molecules. These methods for work function control can be used for the application of graphene materials as transparent electrodes for organic light-emitting devices.close2
Effect of Point Defects on Electronic Structure of Monolayer GeS
Using density functional theory calculations, atomic and electronic structure of defects in monolayer GeS were investigated by focusing on the effects of vacancies and substitutional atoms. We chose group IV or chalcogen elements as substitutional ones, which substitute for Ge or S in GeS. It was found that the bandgap of GeS with substitutional atoms is close to that of pristine GeS, while the bandgap of GeS with Ge or S vacancies was smaller than that of pristine GeS. In terms of formation energy, monolayer GeS with Ge vacancies is more stable than that with S vacancies, and notably GeS with Ge substituted with Sn is most favorable within the range of chemical potential considered. Defects affect the piezoelectric properties depending on vacancies or substitutional atoms. Especially, GeS with substitutional atoms has almost the same piezoelectric stress coefficients eij as pristine GeS while having lower piezoelectric strain coefficients dij but still much higher than other 2D materials. It is therefore concluded that Sn can effectively heal Ge vacancy in GeS, keeping high piezoelectric strain coefficients
Monolithic Interface Contact Engineering to Boost Optoelectronic Performances of 2D Semiconductor Photovoltaic Heterojunctions
In optoelectronic devices based on two-dimensional (2D) semiconductor heterojunctions, the efficient charge transport of photogenerated carriers across the interface is a critical factor to determine the device performances. Here, we report an unexplored approach to boost the optoelectronic device performances of the WSe2-MoS2 p-n heterojunctions via the monolithic-oxidation-induced doping and resultant modulation of the interface band alignment. In the proposed device, the atomically thin WOx layer, which is directly formed by layer-by-layer oxidation of WSe2, is used as a charge transport layer for promoting hole extraction. The use of the ultrathin oxide layer significantly enhanced the photoresponsivity of the WSe2-MoS(2 )p-n junction devices, and the power conversion efficiency increased from 0.7 to 5.0%, maintaining the response time. The enhanced characteristics can be understood by the formation of the low Schottky barrier and favorable interface band alignment, as confirmed by band alignment analyses and first-principle calculations. Our work suggests a new route to achieve interface contact engineering in the heterostructures toward realizing high-performance 2D optoelectronics
Temperature-Dependent and Gate-Tunable Rectification in a Black Phosphorus/WS<sub>2</sub> van der Waals Heterojunction Diode
Heterostructures
comprising two-dimensional (2D) semiconductors
fabricated by individual stacking exhibit interesting characteristics
owing to their 2D nature and atomically sharp interface. As an emerging
2D material, black phosphorus (BP) nanosheets have drawn much attention
because of their small band gap semiconductor characteristics along
with high mobility. Stacking structures composed of p-type BP and
n-type transition metal dichalcogenides can produce an atomically
sharp interface with van der Waals interaction which leads to p–n
diode functionality. In this study, for the first time, we fabricated
a heterojunction p–n diode composed of BP and WS<sub>2</sub>. The rectification effects are examined for monolayer, bilayer,
trilayer, and multilayer WS<sub>2</sub> flakes in our BP/WS<sub>2</sub> van der Waals heterojunction diodes and also verified by density
function theory calculations. We report superior functionalities as
compared to other van der Waals heterojunction, such as efficient
gate-dependent static rectification of 2.6 × 10<sup>4</sup>,
temperature dependence, thickness dependence of rectification, and
ideality factor of the device. The temperature dependence of Zener
breakdown voltage and avalanche breakdown voltage were analyzed in
the same device. Additionally, superior optoelectronic characteristics
such as photoresponsivity of 500 mA/W and external quantum efficiency
of 103% are achieved in the BP/WS<sub>2</sub> van der Waals p–n
diode, which is unprecedented for BP/transition metal dichalcogenides
heterostructures. The BP/WS<sub>2</sub> van der Waals p–n diodes
have a profound potential to fabricate rectifiers, solar cells, and
photovoltaic diodes in 2D semiconductor electronics and optoelectronics
Remote heteroepitaxy of GaN microrod heterostructures for deformable light-emitting diodes and wafer recycle
There have been rapidly increasing demands for flexible lighting apparatus, and micrometer-scale light-emitting diodes (LEDs) are regarded as one of the promising lighting sources for deformable device applications. Herein, we demonstrate a method of creating a deformable LED, based on remote heteroepitaxy of GaN microrod (MR) p-n junction arrays on c-Al2O3 wafer across graphene. The use of graphene allows the transfer of MR LED arrays onto a copper plate, and spatially separate MR arrays offer ideal device geometry suitable for deformable LED in various shapes without serious device performance degradation. Moreover, remote heteroepitaxy also allows the wafer to be reused, allowing reproducible production of MR LEDs using a single substrate without noticeable device degradation. The remote heteroepitaxial relation is determined by high-resolution scanning transmission electron microscopy, and the density functional theory simulations clarify how the remote heteroepitaxy is made possible through graphene.11Ysciescopu