Unveiling Versatile Electronic Properties and Contact Features of Metal-Semiconductor Graphene/γ-Ge2SSe van der Waals Heterostructures.

Recently, searching for a metal-semiconductor junction (MSJ) that exhibits low-contact resistance has received tremendous consideration, as they are essential components in next-generation field-effect transistors. In this work, we design a MSJ by integrating two-dimensional (2D) graphene as the metallic electrode and 2D Janus γ-Ge2SSe as the semiconducting channel using first-principles simulations. All the graphene/γ-Ge2SSe MSJs are predicted to be energetically, mechanically, and thermodynamically stable, characterized by the weak van der Waals (vdW) interactions. The graphene/γ-SGe2Se MSJ-vdWH form the n-type Schottky contact (SC), while the graphene/γ-SeGe2S MSJ-vdWH form the p-type one, suggesting that the switching between p-type and n-type SC in the graphene/γ-Ge2SSe MSJ-vdWHs can occur spontaneously by simply altering the stacking patterns, without requiring any external conditions. Notably, the contact features, including contact types and barriers of the graphene/γ-Ge2SSe MSJs are significant in versatility and can be altered by applying electric gating and adjusting interlayer spacing. Both the applied electric gating and strain engineering induce switchability between p- and n-type and SC to OC in the graphene/γ-Ge2SSE MSJs. This versatility underscores the potential of the graphene/γ-Ge2SSe MSJ for next-generation applications that require low-contact resistance and high performance.

Achieving ultra-low contact barriers in MX2/SiH (M = Nb, Ta; X = S, Se) metal-semiconductor heterostructures: first-principles prediction.

Minimizing the contact barriers at the interface, forming between two different two-dimensional metals and semiconductors, is essential for designing high-performance optoelectronic devices. In this work, we design different types of metal-semiconductor heterostructures by combining 2D metallic MX2 (M = Nb, Hf; X = S, Se) and 2D semiconductor SiH and investigate systematically their electronic properties and contact characteristics using first principles calculations. We find that all the MX2/SiH (M = Nb, Ta; X = S, Se) heterostructures are energetically stable, suggesting that they could potentially be synthesized in the future. Furthermore, the generation of the MX2/SiH metal-semiconductor heterostructures leads to the formation of the Schottky contact with ultra-low Schottky barriers of a few tens of meV. This finding suggests that all the 2D MX2 (M = Nb, Ta; X = S, Se) metals act as effective electrical contact 2D materials to contact with the SiH semiconductor, enabling electronic devices with high charge injection efficiency. Furthermore, the tunneling resistivity of all the MX2/SiH (M = Nb, Ta; X = S, Se) MSHs is low, confirming that they exhibit high electron injection efficiency. Our findings underscore fundamental insights for the design of high-performance multifunctional Schottky devices based on the metal-semiconductor MX2/SiH heterostructures with ultra-low contact barriers and high electron injection efficiency.

Large piezoelectric responses and ultra-high carrier mobility in Janus HfGeZ3H (Z = N, P, As) monolayers: a first-principles study.

Breaking structural symmetry in two-dimensional layered Janus materials can result in enhanced new phenomena and create additional degrees of piezoelectric responses. In this study, we theoretically design a series of Janus monolayers HfGeZ3H (Z = N, P, As) and investigate their structural characteristics, crystal stability, piezoelectric responses, electronic features, and carrier mobility using first-principles calculations. Phonon dispersion analysis confirms that HfGeZ3H monolayers are dynamically stable and their mechanical stability is also confirmed through the Born-Huang criteria. It is demonstrated that while HfGeN3H is a semiconductor with a large bandgap of 3.50 eV, HfGeP3H and HfGeAs3H monolayers have narrower bandgaps being 1.07 and 0.92 eV, respectively. When the spin-orbit coupling is included, large spin-splitting energy is found in the electronic bands of HfGeZ3H. Janus HfGeZ3H monolayers can be treated as piezoelectric semiconductors with the coexistence of both in-plane and out-of-plane piezoelectric responses. In particular, HfGeZ3H monolayers exhibit ultra-high electron mobilities up to 6.40 × 103 cm2 V-1 s-1 (HfGeAs3H), indicating that they have potential for various applications in nanoelectronics.

First-principles investigations of the controllable electronic properties and contact types of type II MoTe2/MoS2 van der Waals heterostructures.

Two-dimensional (2D) van der Waals (vdW) heterostructures are considered as promising candidates for realizing multifunctional applications, including photodetectors, field effect transistors and solar cells. In this work, we performed first-principles calculations to design a 2D vdW MoTe2/MoS2 heterostructure and investigate its electronic properties, contact types and the impact of an electric field and in-plane biaxial strain. We find that the MoTe2/MoS2 heterostructure is predicted to be structurally, thermally and mechanically stable. It is obvious that the weak vdW interactions are mainly dominated at the interface of the MoTe2/MoS2 heterostructure and thus it can be synthesized in recent experiments by the transfer method or chemical vapor deposition. The construction of the vdW MoTe2/MoS2 heterostructure forms a staggered type II band alignment, effectively separating the electrons and holes at the interface and thereby extending the carrier lifetime. Interestingly, the electronic properties and contact types of the type II vdW MoTe2/MoS2 heterostructure can be tailored under the application of external conditions, including an electric field and in-plane biaxial strain. The semiconductor-semimetal-metal transition and type II-type I conversion can be achieved in the vdW MoTe2/MoS2 heterostructure. Our findings underscore the potential of the vdW MoTe2/MoS2 heterostructure for the design and fabrication of multifunctional applications, including electronics and optoelectronics.

Electronic phase transition in bilayer P6mmm borophene.

In this study, using the tight-binding model and Green's function technique, we investigate potential electronic phase transitions in bilayer P6mmm borophene under the influence of external stimuli, including a perpendicular electric field, electron-hole coupling between sublayers (excitonic effects), and dopants. Our focus is on key electronic properties such as the band structure and density of states. Our findings reveal that the pristine lattice is metal with Dirac cones around the Fermi level, where their intersection forms a nodal line. The system undergoes transitions to a semiconducting state - elimination of nodal line - with a perpendicular electric field and a semimetallic state - transition from two Dirac cones to a single Dirac cone - with combined electric field and excitonic effects. Notably, with these, the system retains its massless Dirac-like bands characteristic at finite energy. However, introducing a dopant still leads to a metallic phase, but the Dirac-like bands become massive. Considering all these effects, the system ultimately reaches a semiconducting phase with massive Dirac-like bands. These results hold significance for optoelectronic applications.

Electron-phonon coupling effect on the optical absorption of gated ß12-borophene.

This study addresses the effect of electron-phonon coupling (EPC) on the electro-optical properties of gated ß12-borophene. The focus is on how EPC influences the orbital hybridization of boron atoms, particularly within the Barisic-Labbe-Friedel-Su-Schrieffer-Heeger framework, and considers the role of gate electrodes in this process. The results reveal a redshift in the optical spectrum only when there is positive feedback from one electrode on EPC. In other configurations, except for the y-direction, a blueshift spectrum is observed. The study emphasizes the importance of tuning these spectral shifts for maximizing the performance of solar cells in converting sunlight into usable energy.

A first-principles prediction of novel Janus ZrGeZ3H (Z = N, P, and As) monolayers: Raman active modes, piezoelectric responses, electronic properties, and carrier mobility.

In this article, an attempt is made to explore new materials for applications in piezoelectric and electronic devices. Based on density functional theory calculation, we construct three Janus ZrGeZ3H (Z = N, P, and As) monolayers and study their stability, piezoelectricity, Raman response, and carrier mobility. The results from phonon dispersion spectra, ab initio molecular dynamics simulation, and elastic coefficients confirm the structural, thermal, and mechanical stability of these proposed structures. The ZrGeZ3H monolayers are indirect band gap semiconductors with favourable band gap energy of 1.15 and 1.00 eV for the ZrGeP3H and ZrGeAs3H, respectively, from Heyd-Scuseria-Ernzerhof functional method. It is found that the Janus ZrGeZ3H monolayers possess both in-plane and out-of-plane piezoelectric coefficients, revealing that they are potential piezoelectric candidates. In addition, the carrier mobilities of electrons and holes along transport directions are anisotropic. Notably, the ZrGeP3H and ZrGeAs3H monolayers have high electron mobility of 3639.20 and 3408.37 cm2 V-1 s-1, respectively. Our findings suggest the potential application of the Janus ZrGeZ3H monolayers in the piezoelectric and electronic fields.

Exploring the ultrafast and isomer-dependent photodissociation of iodothiophenes via site-selective ionization.

C-I bond extension and fission following ultraviolet (UV, 262 nm) photoexcitation of 2- and 3-iodothiophene is studied using ultrafast time-resolved extreme ultraviolet (XUV) ionization in conjunction with velocity map ion imaging. The photoexcited molecules and eventual I atom products are probed by site-selective ionization at the I 4d edge using intense XUV pulses, which induce multiple charges initially localized to the iodine atom. At C-I separations below the critical distance for charge transfer (CT), charge can redistribute around the molecule leading to Coulomb explosion and charged fragments with high kinetic energy. At greater C-I separations, beyond the critical distance, CT is no longer possible and the measured kinetic energies of the charged iodine atoms report on the neutral dissociation process. The time and momentum resolved measurements allow determination of the timescales and the respective product momentum and kinetic energy distributions for both isomers, which are interpreted in terms of rival 'direct' and 'indirect' dissociation pathways. The measurements are compared with a classical over the barrier model, which reveals that the onset of the indirect dissociation process is delayed by ∼1 ps relative to the direct process. The kinetics of the two processes show no discernible difference between the two parent isomers, but the branching between the direct and indirect dissociation channels and the respective product momentum distributions show isomer dependencies. The greater relative yield of indirect dissociation products from 262 nm photolysis of 3-iodothiophene (cf. 2-iodothiophene) is attributed to the different partial cross-sections for (ring-centred) π∗ ← π and (C-I bond localized) σ∗ ← (n/π) excitation in the respective parent isomers.

Theoretical prediction of electronic properties and contact barriers in a metal/semiconductor NbS2/Janus MoSSe van der Waals heterostructure.

The emergence of van der Waals (vdW) heterostructures, which consist of vertically stacked two-dimensional (2D) materials held together by weak vdW interactions, has introduced an innovative avenue for tailoring nanoelectronic devices. In this study, we have theoretically designed a metal/semiconductor heterostructure composed of NbS2 and Janus MoSSe, and conducted a thorough investigation of its electronic properties and the formation of contact barriers through first-principles calculations. The effects of stacking configurations and the influence of external electric fields in enhancing the tunability of the NbS2/Janus MoSSe heterostructure are also explored. Our findings demonstrate that the NbS2/MoSSe heterostructure is not only structurally and thermally stable but also exfoliable, making it a promising candidate for experimental realization. In its ground state, this heterostructure exhibits p-type Schottky contacts characterized by small Schottky barriers and low tunneling barrier resistance, showing its considerable potential for utilization in electronic devices. Additionally, our findings reveal that the electronic properties, contact barriers and contact types of the NbS2/MoSSe heterostructure can be tuned by applying electric fields. A negative electric field leads to a conversion from a p-type Schottky contact to an n-type Schottky contact, whereas a positive electric field gives rise to a transformation from a Schottky into an ohmic contact. These insights offer valuable theoretical guidance for the practical utilization of the NbS2/MoSSe heterostructure in the development of next-generation electronic and optoelectronic devices.

Valence shell electronically excited states of norbornadiene and quadricyclane.

The absolute photoabsorption cross sections of norbornadiene (NBD) and quadricyclane (QC), two isomers with chemical formula C7H8 that are attracting much interest for solar energy storage applications, have been measured from threshold up to 10.8 eV using the Fourier transform spectrometer at the SOLEIL synchrotron radiation facility. The absorption spectrum of NBD exhibits some sharp structure associated with transitions into Rydberg states, superimposed on several broad bands attributable to valence excitations. Sharp structure, although less pronounced, also appears in the absorption spectrum of QC. Assignments have been proposed for some of the absorption bands using calculated vertical transition energies and oscillator strengths for the electronically excited states of NBD and QC. Natural transition orbitals indicate that some of the electronically excited states in NBD have a mixed Rydberg/valence character, whereas the first ten excited singlet states in QC are all predominantly Rydberg in the vertical region. In NBD, a comparison between the vibrational structure observed in the experimental 11B1-11A1 (3sa1 ← 5b1) band and that predicted by Franck-Condon and Herzberg-Teller modeling has necessitated a revision of the band origin and of the vibrational assignments proposed previously. Similar comparisons have encouraged a revision of the adiabatic first ionization energy of NBD. Simulations of the vibrational structure due to excitation from the 5b2 orbital in QC into 3p and 3d Rydberg states have allowed tentative assignments to be proposed for the complex structure observed in the absorption bands between ∼5.4 and 7.0 eV.

Tunable Electronic Properties, Carrier Mobility, and Contact Characteristics in Type-II BSe/Sc2CF2 Heterostructures toward Next-Generation Optoelectronic Devices.

Conducting heterostructures have emerged as a promising strategy to enhance physical properties and unlock the potential application of such materials. Herein, we conduct and investigate the electronic and transport properties of the BSe/Sc2CF2 heterostructure using first-principles calculations. The BSe/Sc2CF2 heterostructure is structurally and thermodynamically stable, indicating that it can be feasible for further experiments. The BSe/Sc2CF2 heterostructure exhibits a semiconducting behavior with an indirect band gap and possesses type-II band alignment. This unique alignment promotes efficient charge separation, making it highly promising for device applications, including solar cells and photodetectors. Furthermore, type-II band alignment in the BSe/Sc2CF2 heterostructure leads to a reduced band gap compared to the individual BSe and Sc2CF2 monolayers, leading to enhanced charge carrier mobility and light absorption. Additionally, the generation of the BSe/Sc2CF2 heterostructure enhances the transport properties of the BSe and Sc2CF2 monolayers. The electric fields and strains can modify the electronic properties, thus expanding the potential application possibilities. Both the electric fields and strains can tune the band gap and lead to the type-II to type-I conversion in the BSe/Sc2CF2 heterostructure. These findings shed light on the versatile nature of the BSe/Sc2CF2 heterostructure and its potential for advanced nanoelectronic and optoelectronic devices.

Electrocardiogram Cream Reduces Skin-Electrode Impedance Upon Neuromuscular Monitoring Using TOF-Cuff®.

Background Mechanistic insight into the high failure rate of TOF-Cuff® (RGB Medical Devices, Madrid, Spain) measurements on the lower leg is unclear. Aims We aimed to determine whether materials applied to pseudo-skin can reduce the impedance between a model arm and TOF-Cuff® electrodes and whether a material between TOF-Cuff® electrodes and the patient's skin surface decreases the skin-TOF-Cuff® electrode impedance within the appropriate range. Methods This was a combination of an in vitro study using non-living materials and a prospective observational clinical study. Eight patients aged > 70 years who had undergone elective surgery were eligible. One of the primary outcomes was whether water, electrocardiogram (ECG) cream, or ECG gel applied on the pseudo-skin could reduce the impedance between the model arm and the TOF-Cuff® electrodes in the in vitro study. Another was whether a material between the TOF-Cuff® electrodes and the patient's skin surface decreased the skin-TOF-Cuff® electrode impedance to an appropriate level of less than 5,000 Ω in the clinical study. Results The application of water, ECG cream, and ECG gel similarly reduced the impedance values within the electrical circuit in the in vitro study. ECG cream application between the patient's skin surface and the TOF-Cuff® electrodes decreased the skin-TOF-Cuff® electrode impedance (median (interquartile range (IQR)) Ω) from 8,600 (6,450 to 9,775) to 2,000 (1,600 to 2,600) (P = 0.012) in surgical patients. Conclusion ECG cream application between the patient's skin surface and the TOF-Cuff® electrodes decreased the skin-TOF-Cuff® electrode impedance appropriately, and thus, the application can facilitate precise TOF-Cuff® measurements in patients.

First-principles investigations of metal-semiconductor MoSH@MoS2 van der Waals heterostructures.

Two-dimensional (2D) metal-semiconductor heterostructures play a critical role in the development of modern electronics technology, offering a platform for tailored electronic behavior and enhanced device performance. Herein, we construct a novel 2D metal-semiconductor MoSH@MoS2 heterostructure and investigate its structures, electronic properties and contact characteristics using first-principles investigations. We find that the MoSH@MoS2 heterostructure exhibits a p-type Schottky contact, where the specific Schottky barrier height varies depending on the stacking configurations employed. Furthermore, the MoSH@MoS2 heterostructures possess low tunneling probabilities, indicating a relatively low electron transparency across all the patterns of the MoSH@MoS2 heterostructures. Interestingly, by modulating the electric field, it is possible to modify the Schottky barriers and achieve a transformation from a p-type Schottky contact into an n-type Schottky contact. Our findings pave the way for the development of advanced electronics technology based on metal-semiconductor MoSH@MoS2 heterostructures with enhanced tunability and versatility.

On the impact of adsorbed gas molecules on the anisotropic electro-optical properties of ß12-borophene.

We theoretically study the role of adsorbed gas molecules on the electronic and optical properties of monolayer ß12-borophene with {a,b,c,d,e} atoms in its unit cell. We focus our attention on molecules NH3, NO, NO2, and CO, which provide additional states permitted by the host electrons. Utilizing the six-band tight-binding model based on an inversion symmetry (between {a,e} and {b,d} atoms) and the Kubo formalism, we survey the anisotropic electronic dispersion and the optical multi-interband spectrum produced by molecule-boron coupling. We consider the highest possibilities for the position of molecules on the boron atoms. For molecules on {a,e} atoms, the inherent metallic phase of ß12-borophene becomes electron-doped semiconducting, while for molecules on {b,d} and c atoms, the metallic phase remains unchanged. For molecules on {a,e} and {b,d} atoms, we observe a redshift (blueshift) optical spectrum for longitudinal/transverse (Hall) component, while for molecules on c atoms, we find a redshift (blueshift) optical spectrum for longitudinal (transverse/Hall) component. We expect that this study provides useful information for engineering field-effect transistor-based gas sensors.

Quantum magneto-transport properties of monolayers MoSi2N4, WSi2N4, and MoSi2As4.

We study the transport properties of monolayers MoSi2N4, WSi2N4, and MoSi2As4in a perpendicular magnetic field. The Landau level (LL) band structures including spin and exchange field effects are derived and discussed using a low-energy effective model. We show that the LLs band structures of these materials are similar to those of phosphorene and transition-metal dichalcogenides rather than graphene or silicene. The combination of strong spin-orbit coupling and exchange fields reduces the degradation of the LLs, leading to new plateaus in the Hall conductivity and Hall resistivity and new peaks in the longitudinal conductivity and longitudinal resistivity. The effect of the exchange field, carrier density, and LLs band structure on the conductivities and resistivities have been investigated. At high temperatures, the steps in Hall conductivity and resistivity plateaus disappear and reduce to their corresponding classical forms.

Two-dimensional Janus MGeSiP4 (M = Ti, Zr, and Hf) with an indirect band gap and high carrier mobilities: first-principles calculations.

Novel Janus materials have attracted broad interest due to the outstanding properties created by their out-of-plane asymmetry, with increasing theoretical exploration and more reports of successful fabrication in recent years. Here, we construct and explore the crystal structures, stabilities, electronic band structures, and transport properties - including carrier mobilities - of two-dimensional Janus MGeSiP4 (M = Ti, Zr, or Hf) monolayers based on density functional theory calculations. From the cohesive energies, elastic constants, and phonon dispersion calculations, the monolayers are confirmed to exhibit structural stability with high feasibility for experimental synthesis. All the structures are indirect band-gap semiconductors with calculated band-gap energies in the range of 0.77 eV to 1.01 eV at the HSE06 (Heyd-Scuseria-Ernzerhof) level. Interestingly, by applying external biaxial strain, a semiconductor to metal phase transition is observed for the three Janus structures. This suggests potential for promising applications in optoelectronic and electromechanical devices. Notably, the MGeSiP4 monolayers show directionally anisotropic carrier mobility with a high electron mobility of up to 2.72 × 103 cm2 V-1 s-1 for the ZrGeSiP4 monolayer, indicating advantages for applications in electronic devices. Hence, the presented results reveal the novel properties of the 2D Janus MGeSiP4 monolayers and demonstrate their great potential applications in nanoelectronic and/or optoelectronic devices. This investigation could stimulate further theoretical and experimental studies on these excellent materials and motivate further explorations of new members of this 2D Janus family.

Rashba-type spin splitting and transport properties of novel Janus XWGeN2 (X = O, S, Se, Te) monolayers.

We discuss and examine the stability, electronic properties, and transport characteristics of asymmetric monolayers XWGeN2 (X = O, S, Se, Te) using ab initio density functional theory. All four monolayers of quintuple-layer atomic Janus XWGeN2 are predicted to be stable and they are all indirect semiconductors in the ground state. When the spin-orbit coupling (SOC) is included, a large spin splitting at the K point is found in XWGeN2 monolayers, particularly, a giant Rashba-type spin splitting is observed around the Γ point in three structures SWGeN2, SeWGeN2, and TeWGeN2. The Rashba parameters in these structures are directionally isotropic along the high-symmetry directions Γ-K and Γ-M and the Rashba constant αR increases as the X element moves from S to Te. TeWGeN2 has the largest Rashba energy up to 37.4 meV (36.6 meV) in the Γ-K (Γ-M) direction. Via the deformation potential method, we calculate the carrier mobility of all four XWGeN2 monolayers. It is found that the electron mobilities of OWGeN2 and SWGeN2 monolayers exceed 200 cm2 V-1 s-1, which are suitable for applications in nanoelectronic devices.

Theoretical prediction of Janus PdXO (X = S, Se, Te) monolayers: structural, electronic, and transport properties.

Due to the broken vertical symmetry, the Janus material possesses many extraordinary physico-chemical and mechanical properties that cannot be found in original symmetric materials. In this paper, we study in detail the structural, electronic, and transport properties of 1T Janus PdXO monolayers (X = S, Se, Te) by means of density functional theory. PdXO monolayers are observed to be stable based on the analysis of the vibrational characteristics and molecular dynamics simulations. All three PdXO structures exhibit semiconducting characteristics with indirect bandgap based on evaluations with hybrid functional Heyd-Scuseria-Ernzerhof (HSE06). The influences of the spin-orbit coupling (SOC) on the band diagram of PdXO are strong. Particularly, when the SOC is included, PdTeO is calculated to be metallic by the HSE06+SOC approach. With high electron mobility, Janus PdXO structures have good potential for applications in future nanodevices.

Phonon-drag thermopower and thermoelectric performance of MoS2monolayer in quantizing magnetic field.

We present a theory of phonon-drag thermopower,Sxxg, in MoS2monolayer at a low-temperature regime in the presence of a quantizing magnetic fieldB. Our calculations forSxxgconsider the electron-acoustic phonon interaction via deformation potential (DP) and piezoelectric (PE) couplings for longitudinal (LA) and transverse (TA) phonon modes. The unscreened TA-DP is found to dominateSxxgover other mechanisms. TheSxxgis found to oscillate with the magnetic field where the lifting effect of the valley and spin degeneracies in MoS2monolayer has been clearly observed. An enhancedSxxgwith a peak value of∼1mV K-1at aboutT = 10 K is predicted, which is closer to the zero field experimental observation. In the Bloch-Grüneisen regime the temperature dependence ofSxxggives the power-lawSxxg∝Tδe, whereδevaries marginally around 3 and 5 for unscreened and screened couplings, respectively. In addition,Sxxgis smaller for larger electron densityne. The power factor PF is found to increase with temperatureT, decrease withne, and oscillate withB. The prediction of an increase of thermal conductivity with temperature and the magnetic field is responsible for the limit of the figure of merit (ZT). At a particular magnetic field and temperature,ZTcan be maximized by optimizing electron density. By fixingne=1012cm-2, the highestZTis found to be 0.57 atT = 5.8 K andB = 12.1 T. Our findings are compared with those in graphene and MoS2for the zero-magnetic field.

Magneto-optical absorption properties of topological insulator thin films.

We theoretically study the magneto-optical absorption coefficients (MOACs) and the refractive index changes (RICs) due to both intra- and inter-band transitions in topological insulator (TI) thin films. The interplay between Zeeman energy and hybridization contribution leads to a transition between the normal insulator phase and the TI phase. The difference in the optical response in these two phases as well as at the phase transition point has been analyzed. The influence of the electron density, magnetic field, and temperature on the MOACs and RICs in both intra- and inter-band transitions is investigated. Our results show that the electron density affects directly the threshold energy. At a finite temperature, the thermal excitation causes the triggering of some new transitions which do not appear atT= 0 K. Evidence of the half-peak feature of the first inter-band transition is also found in TI thin films.