Impact of grain boundaries on the electronic properties and Schottky barrier height in MoS@Au heterojunctions.

Using density functional theory (DFT) calculations we thoroughly explored the influence of grain boundaries (GBs) in monolayer MoS composed of S-polar (S5|7), Mo-polar (Mo5|7), and (4|8) edge dislocation, as well as an edge dislocation-double S vacancy complex (S4|6), and a dislocation-double S interstitial complex (S6|8), respectively, on the electronic properties of MoS and the Schottky barrier height (SBH) in MoS@Au heterojunctions. Our findings demonstrate that GBs formed by edge dislocations can significantly reduce the SBH in defect-free MoS, with the strongest effect for zigzag (4|8) GBs (-20% reduction) and the weakest for armchair (5|7) GBs (-10% reduction). In addition, a larger tilt angle in the GBs leads to a more pronounced decrease in the SBH, suggesting that the modulation of SBH in the MoS@Au heterostructure and analogous systems can be accomplished by GB engineering.

An Atomically Resolved Schottky Barrier Height Approach for Bridging the Gap between Theory and Experiment at Metal-Semiconductor Heterojunctions.

We propose an atomically resolved approach to capture the spatial variations of the Schottky barrier height (SBH) at metal-semiconductor heterojunctions. This proposed scheme, based on atom-specific partial density of states (PDOS) calculations, further enables calculation of the effective SBH that aligns with conductance measurements. We apply this approach to study the variations of SBH at MoS@Au heterojunctions, in which MoS contains conducting and semiconducting grain boundaries (GBs).

Recent Advances in In-Memory Computing: Exploring Memristor and Memtransistor Arrays with 2D Materials.

The conventional computing architecture faces substantial challenges, including high latency and energy consumption between memory and processing units. In response, in-memory computing has emerged as a promising alternative architecture, enabling computing operations within memory arrays to overcome these limitations. Memristive devices have gained significant attention as key components for in-memory computing due to their high-density arrays, rapid response times, and ability to emulate biological synapses.

The effects of point defect type, location, and density on the Schottky barrier height of Au/MoS heterojunction: a first-principles study.

Using DFT calculations, we investigate the effects of the type, location, and density of point defects in monolayer MoS on electronic structures and Schottky barrier heights (SBH) of Au/MoS heterojunction. Three types of point defects in monolayer MoS, that is, S monovacancy, S divacancy and Mo (Mo substitution at S site) antisite defects, are considered. The following findings are revealed: (1) The SBH for the monolayer MoS with these defects is universally higher than that for its defect-free counterpart.

Computational predictions of quantum thermal transport across nanoscale interfaces.

Interfaces are essential elements in nanoscale devices and their properties can differ significantly from their bulk counterparts. Because interfaces often act as bottlenecks in heat dissipation, the prediction and control of the interfacial thermal conductance is critical to the design of nanoscale devices. In this review, we examine the recent advances in quantum interfacial thermal transport from a theoretical and computational perspective.

Three-Fold Enhancement of In-Plane Thermal Conductivity of Borophene through Metallic Atom Intercalation.

We studied the thermal conductivity of Al-intercalated bilayer δ borophene sheet by solving phonon Boltzmann transport equation based on density functional theory. Although the overall atomic density of Al-intercalated borophene is larger than that of δ borophene, it possesses significant enhancement in in-plane thermal conductivity. With metallic atom intercalation, the armchair-direction thermal conductivity increases from 53.

Neural network representation and optimization of thermoelectric states of multiple interacting quantum dots.

We perform quantum master equation calculations and machine learning to investigate the thermoelectric properties of multiple interacting quantum dots (MQD), including electrical conductance, Seebeck coefficient, thermal conductance and the figure of merit (ZT). We show that by learning from the data obtained from the QME, the thermoelectric states of the MQD can be represented well by a two-layer neural network. We also show that after training, the neural network was able to predict the thermoelectric properties of the MQD with much less computational cost compared to the QME approach.

High thermal conductivity driven by the unusual phonon relaxation time platform in 2D monolayer boron arsenide.

The cubic boron arsenide (BAs) crystal has received extensive research attention because of its ultra-high thermal conductivity comparable to that of diamond. In this work, we performed a comprehensive study on the diffusive thermal properties of its two-dimensional (2D) counterpart, the monolayer honeycomb BAs (h-BAs), through solving the phonon Boltzmann transport equation combined with first-principles calculation. We found that unlike the pronounced contribution from out-of-plane acoustic phonons (ZA) in graphene, the high thermal conductivity (181 W m K at 300 K) of h-BAs is mainly contributed by in-plane phonon modes, instead of the ZA mode.

The important role of strain on phonon hydrodynamics in diamond-like bi-layer graphene.

In this work, combining first-principles calculation and the phonon Boltzmann transport equation, we explored the diffusive thermal conductivity of diamond-like bi-layer graphene. The converged iterative solution provides high room temperature thermal conductivity of 2034 W mK, significantly higher than other 2D materials. More interesting, the thermal conductivity calculated by relaxation time approximation is about 33% underestimated, revealing a remarkable phonon hydrodynamic transport characteristic.

Phonon stability and phonon transport of graphene-like borophene.

Recent decades have seen tremendous progress in quantitative understanding of phonon transport, which is critical for the thermal management of various functional devices and the proper optimization of thermoelectric materials. In this work, using a first-principles based calculation combined with the non-equilibrium Green's function and a phonon Boltzmann transport equation, we provide a systematic study of the phonon stability and phonon transport of a monolayer boron sheet with a honeycomb, graphene-like structure (graphene-like borophene) in both ballistic and diffusive regimes. For free-standing graphene-like borophene, phonon instabilities occur near the centre of the Brillouin zone, implying elastic instability.

From Two- to Three-Dimensional van der Waals Layered Structures of Boron Crystals: An Ab Initio Study.

A remarkable recent advancement has been the successful synthesis of two-dimensional boron monolayers on metal substrates. However, although up to 16 possible bulk allotropes of boron have been reported, none of them possess van der Waals (vdW) layered structures. In this work, starting from the experimentally synthesized monolayer boron sheet (β borophene), we explored the possibility for forming vdW layered bulk boron.

Unusual phonon behavior and ultra-low thermal conductance of monolayer InSe.

Monolayer indium selenide (InSe) possesses numerous fascinating properties, such as high electron mobility, quantum Hall effect and anomalous optical response. However, its phonon properties, thermal transport properties and the origin of its structural stability remain unexplored. Using first-principles calculations, we show that the atoms in InSe are highly polarized and such polarization causes strong long-range dipole-dipole interaction (DDI).

Phonon transport in a one-dimensional harmonic chain with long-range interaction and mass disorder.

Atomic mass and interatomic interaction are the two key quantities that significantly affect the heat conduction carried by phonons. Here, we study the effects of long-range (LR) interatomic interaction and mass disorder on the phonon transport in a one-dimensional harmonic chain with up to 10^{5} atoms. We find that while LR interaction reduces the transmission of low-frequency phonons, it enhances the transmission of high-frequency phonons by suppressing the localization effects caused by mass disorder.

Boosting thermoelectric efficiency using time-dependent control.

Thermoelectric efficiency is defined as the ratio of power delivered to the load of a device to the rate of heat flow from the source. Till date, it has been studied in presence of thermodynamic constraints set by the Onsager reciprocal relation and the second law of thermodynamics that severely bottleneck the thermoelectric efficiency. In this study, we propose a pathway to bypass these constraints using a time-dependent control and present a theoretical framework to study dynamic thermoelectric transport in the far from equilibrium regime.

Improved Dyson series expansion for steady-state quantum transport beyond the weak coupling limit: divergences and resolution.

We present a general theory to calculate the steady-state heat and electronic currents for nonlinear systems using a perturbative expansion in the system-bath coupling. We explicitly demonstrate that using the truncated Dyson-series leads to divergences in the steady-state limit, thus making it impossible to be used for actual applications. In order to resolve the divergences, we propose a unique choice of initial condition for the reduced density matrix, which removes the divergences at each order.

High expression of TIMP-1 in human breast cancer tissues is a predictive of resistance to paclitaxel-based chemotherapy.

For breast cancer patients with lymph node metastasis, paclitaxel is the first-line chemotherapy drug. Clinical studies showed that some patients with breast cancer were insensitive to paclitaxel, which led to chemotherapy failure. Today, no validated markers exist for the prediction of chemotherapy sensitivity in this patient group.

[Male genitourinary system lymphoma: a clinicopathological analysis].

Objective: To investigate the clinicopathological features and immunophenotypes of male genitourinary system lymphoma.

Methods: We retrospectively studied the histopathological characteristics and immunohistochemical markers of 35 cases of male genitourinary system lymphoma, and reviewed the relevant literature.

Results: The 35 patients of male genitourinary system lymphoma were aged from 4 to 83 (mean 56.

High thymidine kinase 1 (TK1) expression is a predictor of poor survival in patients with pT1 of lung adenocarcinoma.

In this study, we explore the association of thymidine kinase 1 (TK1) expression in tumour tissues with clinical pathological parameters and prognosis in patients with pathological T1 (pT1) lung adenocarcinoma. The expression of TK1 was studied by immunohistochemistry techniques in 80 patients with surgically resected pT1 lung adenocarcinoma, retrospectively and at >10-year follow-up. Compared to patients with low TK1 expression [labelling index (LI) <25.

[Mucinous tubular and spindle cell carcinoma of kidney: a clinicopathological study].

Objective: To investigate the clinicopathological features, histogenesis and prognosis of mucinous tubular and spindle cell carcinoma (MTSCC).

Methods: Five MTSCCs were studied with histochemical, immunohistochemical staining, electron microscopy, and review of the related literatures.

Results: Four cases of MTSCC were females and one was male.

[Expression of ID3 protein in prostate cancer and its clinicopathological significance].

Objective: To study the expression of the ID3 protein in prostate cancer and its clinicopathological significance.

Methods: We detected the expression of the ID3 protein in PC-3M cells by indirect immunofluorescence, and that in 29 prostate cancer and 15 prostate hyperplasia specimens by immunohistochemistry. Then we analyzed the correlation between the expression level of ID3 and the clinicopathological parameters.

Primary kaposiform hemangioendothelioma of a long bone: two cases in unusual locations with long-term follow up.

Kaposiform hemangioendothelioma (KHE) is a rare vascular neoplasm of low malignant potential that mainly affects infants and adolescents. The tumor almost exclusively occurs in somatic soft tissue or the retroperitoneum. We report herein two cases of primary KHE occurring in a long bone without cutaneous changes with long-term follow up in young patients.

[Clinicopathological analysis of testicular mixed germ cell tumor].

Objective: To investigate the clinicopathological characteristics of primary testicular mixed germ cell tumor (MGCT).

Methods: We retrospectively analyzed the clinicopathological data of 13 cases of primary testicular MGCT and reviewed other relevant literature.

Results: MGCT accounted for 24.

Relationship between RGS5 expression and differentiation and angiogenesis of gastric carcinoma.

Aim: To explore the regulator of G-protein signaling 5 (RGS5) expression in gastric carcinoma and its association with differentiation and microvascular density (MVD).

Methods: Expression of RGS5 and CD34 were examined in 76 cases of gastric carcinoma, including 22 cases with lymph node metastasis and 54 cases without lymph node metastasis determined by immunohistochemistry (IHC). MVD was assessed using CD34 monoclonal antibody.