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Monolayer transition metal dichalcogenides (TMDs) have drawn significant attention for their potential applications in electronics and optoelectronics. To achieve consistent electronic properties and high device yield, uniform large monolayer crystals are crucial. In this report, we describe the growth of high-quality and uniform monolayer WSe2 film using chemical vapor deposition on polycrystalline Au substrates. This method allows for the fabrication of continuous large-area WSe2 film with large-size domains. Additionally, a novel transfer-free method is used to fabricate field-effect transistors (FETs) based on the as-grown WSe2. The exceptional metal/semiconductor interfaces achieved through this fabrication method result in monolayer WSe2 FETs with extraordinary electrical performance comparable to those with thermal deposition electrodes, with a high mobility of up to ≈62.95 cm2 V−1 s−1 at room temperature. In addition, the as-fabricated transfer-free devices can maintain their original performance after weeks without obvious device decay. The transfer-free WSe2-based photodetectors exhibit prominent photoresponse with a high photoresponsivity of ~1.7 × 104 A W−1 at Vds = 1 V and Vg = −60 V and a maximum detectivity value of ~1.2 × 1013 Jones. Our study presents a robust pathway for the growth of high-quality monolayer TMDs thin films and large-scale device fabrication. [ABSTRACT FROM AUTHOR]

We report first-principles theoretical investigations of possible metal contacts to monolayer black phosphorus (BP). By analyzing lattice geometry, five metal surfaces are found to have minimal lattice mismatch with BP: Cu(111), Zn(0001), In(110), Ta(110), and Nb(110). Further studies indicate Ta and Nb bond strongly with monolayer BP causing substantial bond distortions, but the combined Ta-BP and Nb-BP form good metal surfaces to contact a second layer BP. By analyzing the geometry, bonding, electronic structure, charge transfer, potential, and band bending, it is concluded that Cu(111) is the best candidate to form excellent Ohmic contact to monolayer BP. The other four metal surfaces or combined surfaces also provide viable structures to form metal/BP contacts, but they have Schottky character. Finally, the band bending property in the current-in-plane (CIP) structure where metal/BP is connected to a freestanding monolayer BP, is investigated. By both work function estimates and direct calculations of the two-probe CIP structure, we find that the freestanding BP channel is n type. [ABSTRACT FROM AUTHOR]

We report theoretical investigations of quantum transport in monolayer transition metal dichalcogenide (TMDC) tunneling field effect transistors (TFETs). Due to the specific electronic structure of TMDC , a transmission valley is found in the conduction band (CB). For a proper choice of the doping, gate and supply voltages the TFET can produce a giant negative differential resistance (NDR) with a peak to valley ratio as large as 103. The mechanism of NDR is identified to be due to a transport-mode bottleneck, i.e., the band to band tunneling from the valence band of the source is partially blocked by a transmission valley of the CB of the drain. More generally, our calculations show that electronic structures of at least six TMDC materials possess the transmission valley. [ABSTRACT FROM AUTHOR]

We report a first-principles theoretical approach for analyzing linear and circular photogalvanic effects (PGEs) based on density functional theory within the nonequilibrium Green’s function formalism. Using this approach we investigate the PGE phenomena in monolayer black phosphorus (MBP) doped with sulfur atoms. The impurity doping breaks the space inversion symmetry of pristine MBP, leading to a Cs symmetry with a mirror reflection plane normal to the zigzag direction of the MBP lattice. Governed by this symmetry, a linear PGE is induced in both zigzag and armchair directions, and a circular PGE is induced along the zigzag direction. A robust broadband photoresponse is found from the near-infrared to the visible range for the MBP device. There is a strong anisotropy in PGE: photoresponse in the zigzag direction can be larger by an order of magnitude than that in the armchair direction. We identify the origin of the observed PGE as the inter-band transitions from the impurity and valence bands to the conduction bands, which involves a transfer of angular momentum from photons to electrons. [ABSTRACT FROM AUTHOR]

We report first-principles theoretical investigations of quantum transport in a monolayer WSe2 field effect transistor (FET). Due to strong spin–orbit interaction (SOI) and the atomic structure of the two-dimensional lattice, monolayer WSe2 has an electronic structure that exhibits Zeeman-like up–down spin texture near the K and points of the Brillouin zone. In a FET, the gate electric field induces an extra, externally tunable SOI that re-orients the spins into a Rashba-like texture thereby realizing electric control of the spin. The conductance of FET is modulated by the spin texture, namely by if the spin orientation of the carrier after the gated channel region, matches or miss-matches that of the FET drain electrode. The carrier current in the FET is labelled by both the valley index and spin index, realizing valleytronics and spintronics in the same device. [ABSTRACT FROM AUTHOR]