First-principles studies on the electronic and contact properties of monolayer Ga2STe-metal contacts.

Monolayer (ML) Janus III-VI compounds have attracted the use of multiple competitive platforms for future-generation functional electronics, including non-volatile memories, field effect transistors, and sensors. In this work, the electronic and interfacial properties of ML Ga2STe-metal (Au, Ag, Cu, and Al) contacts are systematically investigated using first-principles calculations combined with the non-equilibrium Green's function method. The ML Ga2STe-Au/Ag/Al contacts exhibit weak electronic orbital hybridization at the interface, while the ML Ga2STe-Cu contact exhibits strong electronic orbital hybridization. The Te surface is more conducive to electron injection than the S surface in ML Ga2STe-metal contact. Quantum transport calculations revealed that when the Te side of the ML Ga2STe is in contact with Au, Ag and Cu electrodes, p-type Schottky contacts are formed. When in contact with the Al electrode, an n-type Schottky contact is formed with an electron SBH of 0.079 eV. When the S side of ML Ga2STe is in contact with Au and Al electrodes, p-type Schottky contacts are formed, and when it is in contact with Ag and Cu electrodes, n-type Schottky contacts are formed. Our study will guide the selection of appropriate metal electrodes for constructing ML Ga2STe devices.

Interfacial electronic states and self-formed asymmetric Schottky contacts in polar α-In2Se3/Au contacts.

In recent years, the two-dimensional (2D) semiconductor α-In2Se3 has great potential for applications in the fields of electronics and optoelectronics due to its spontaneous iron electrolysis properties. Through ab initio electronic structure calculations and quantum transport simulations, the interface properties and transport properties of α-In2Se3/Au contacts with different polarization directions are studied, and a two-dimensional α-In2Se3 asymmetric metal contact design is proposed. When α-In2Se3 is polarized upward, it forms an n-type Schottky contact with Au. While when α-In2Se3 is polarized downward, it forms a p-type Schottky contact with Au. More importantly, significant rectification effect is found in the asymmetric Au/α-In2Se3/Au field-effect transistor. The carrier transports under positive and negative bias voltages are found to be dominated by thermionic excitation and tunneling, respectively. These findings provide guidance for the further design of 2D α-In2Se3-based transistors.

Theoretical screening of a graphyne-supported transition metal single-atom catalyst for the N2 reduction reaction.

The electrocatalytic nitrogen reduction reaction (NRR) is a promising technology for the synthesis of NH3 in an ambient environment. However, developing low-cost and high-efficiency electrocatalysts still remains a long-standing challenge. In this work, density function theory (DFT) calculations are done to systematically investigate the NRR catalytic activity of transition metals (TM = Sc-Cu, Y-Ag, and Hf-Au) supported on monolayer graphyne (GY). TM@GY (TM = Sc, V, Mn, Y, Tc, and Os) with excellent NRR performance are demonstrated. The mixed pathway is the most favorable for Sc, V, Y, and Os@GY with the potentials of -0.37, -0.27, -0.40, and -0.36 V, respectively, while the distal reaction pathway is most favorable for Mn and Tc@GY with the potentials of -0.37 and -0.42 V. Most strikingly, Mn, Tc, and Os@GY exhibit high NRR selectivity. This work provides a screening scheme for exploring highly efficient electrocatalysts for the electrochemical NRR under ambient conditions.

First-principles study on electronic states of In2Se3/Au heterostructure controlled by strain engineering.

The development of low-dimensional multifunctional devices has become increasingly important as the size of field-effect transistors decreases. In recent years, the two-dimensional (2D) semiconductor In2Se3 has emerged as a promising candidate for applications in the fields of electronics and optoelectronics owing to its remarkable spontaneous polarization properties. Through first-principles calculations, the effects of the polarization direction and biaxial tensile strain on the electronic and contact properties of In2Se3/Au heterostructures are investigated. The contact type of In2Se3/Au heterostructures depends on the polarization direction of In2Se3. The more charge transfers from the metal to the space charge region, the biaxial tensile strain increases. Moreover, the upward polarized In2Se3 in contact with Au maintains a constant n-type Schottky contact as the biaxial tensile strain increases, with a barrier height Φ SB,n of only 0.086 eV at 6% strain, which is close to ohmic contact. On the other hand, the downward polarized In2Se3 in contact with Au can be transformed from p-type to n-type by applying a biaxial tensile strain. Our calculation results can provide a reference for the design and fabrication of In2Se3-based field effect transistors.

Non-invasively improving the Schottky barrier of MoS2/metal contacts by inserting a SiC layer.

The applications of two-dimensional (2D) materials in electronics, optoelectronics, and spintronics are limited by the high contact resistance at the metal/semiconductor interface owing to the strong Fermi-level pinning. In this study, an interlayer insertion strategy is proposed to solve this problem, and first principles calculations are done to study the influences of inserting a SiC layer on the Schottky barrier and electronic properties of MoS2/metals (Mg, Al, In, Cu, Ag, Au, Pd, Ti, and Sc). The average charge value substantially increased (≥0.060 e) at the interface between SiC and MoS2 layers, and then no tunneling barrier appeared except for the MoS2/Au contact by inserting the SiC layer. Moreover, ΦSB,N almost decreases for the MoS2/metal contacts by inserting the SiC layer. When Ti, Cu, Au, and Pd are used as electrodes, the n-type Schottky barrier is formed with the ΦSB,N values of 0.479 eV, -0.073 eV, 0.498 eV, and 0.225 eV, respectively. However, if Al, In, Mg, and Ag are used as electrodes, the systems are transformed into Ohmic contact. These findings provide a practical guideline for depinning the Fermi level at contact interfaces and designing the high performance TMD-based nanoelectronic devices.

Structural stability and magnetic-exchange coupling in Mn-doped monolayer/bilayer MoS2.

Ferromagnetic (FM) two-dimensional (2D) transition metal dichalcogenides (TMDs) have potential applications in modern electronics and spintronics and doping of TMDs with transition metals can enhance the magnetic characteristics. In this work, the structural stability, electronic states, and magnetic properties of Mn-doped monolayer/bilayer MoS2 are studied systematically by first-principles calculations. Substitutional Mn dopants at the Mo sites are energetically favorable in both monolayer and bilayer MoS2 under the S-rich condition which is common in the synthesis of MoS2 nanosheets. Two Mn dopants participate in the FM interaction in monolayer MoS2 and magnetic coupling of two Mn dopants via the double-exchange mechanism can be mediated by the nearest neighboring S. Magnetic coupling can be ascribed to the competition between the double-exchange, direct-exchange, and super-exchange interactions, which take place between two Mn dopants in bilayer MoS2 with the MniMnMo, MniMnS and MnMo-MnMo configurations. Our results reveal the geometrical dependence of magnetic-exchange coupling suggesting that Mn-doped monolayer/bilayer MoS2 has large potential in spintronic devices.

Identification of cervical cancer markers by cDNA and tissue microarrays.

The Pap test has effectively reduced the incidence and mortality of cervical cancer. However, because of the morphological basis of this test, sensitivity and specificity are less than ideal, a situation that complicates the clinical management of women diagnosed with low-grade cervical abnormalities. In an attempt to understand the molecular basis of cervical tumorigenesis and to discover molecular markers for accurate cervical cancer screening, we used cDNA microarrays containing >30,000 Unigene clones to examine the gene expression patterns of 34 cervical tissues from different clinically defined stages. It was found that global gene expression patterns separated normal cervical tissues and low-grade squamous intraepithelial lesions from cervical cancers and most of the high-grade squamous intraepithelial lesions (HSILs). Among the top 62 genes/(expressed sequence tags) that were overexpressed in tumors and HSIL tissues, 35 were confirmed using in situ hybridization on cervical tissue micorarrays. Many of these genes were overexpressed in high-grade dysplastic and malignant cervical epithelium or in stroma adjacent to the diseased tissues, with cellular proliferation and extracellular matrix-associated genes being the most common. In general, the extent of gene overexpression increased as the lesions progressed from low-grade squamous intraepithelial lesions to HSILs and finally to cancer. It is hoped that with additional development, some of these markers will improve the interpretation of cervical screening tests and provide useful information for patient management decisions.