In this paper, the structure, electronic and optical properties of WSSe/MoSe2 and MoSe2/WSSe heterojunctions are studied by using density functional theory (DFT) and first principles. We find that WSSe/MoSe2 has high electron mobility (1131 cm2/Vs) and strong solar light absorption. It is worth noting that both WSSe/MoSe2 (17.0 %) and MoSe2/WSSe (14.3 %) have excellent power conversion efficiency (PCE), and the PCE of WSSe/MoSe2 is as high as 22.7 % through biaxial strain control, which can realize efficient optical energy conversion of optoelectronic devices. More interestingly, we have built the armchair WSSe/MoSe2 and MoSe2/WSSe self-powered optoelectronic detectors. Under the irradiation of linearly polarized light (LPL) and circularly polarized light (CPL), it is found that the photogalvanic effect photocurrent (Iph) will change sensitively with the polarization angle θ and photon energy, and the larger Iph be produced. This enhancement is of great significance to the design and development of self-powered optoelectronic detector. 

MoSe2 and WSSe heterojunction with exceptional power conversion efficiency and photogalvanic effect

In the multiferroic tunnel junction (MFTJ) composed of ferromagnetic and ferroelectric materials, the tunneling electroresistance (TER) coexists with the tunneling magnetoresistance (TMR), making it an ideal platform for designing multifunctional electronic devices. Recently, the rapid development of van der Waals (vdW) materials opened up a new avenue of MFTJ due to their atomic thickness and signiﬁcance in miniaturizing device sizes. Here by employing the nonequilibrium Green’s function combined with density-functional theory, we systemically study the spin-dependent electronic transport properties of Fe 3 GeTe 2 (FGT)/bilayer α -In 2 Se 3 (BIS)/FGT vdW MFTJs. We ﬁnd that the MFTJ can form multiple nonvolatile resistance states by altering the polarization orientation of the ferroelectric barrier BIS and the magnetization alignment of the two ferromagnetic FGT electrodes, with a maximum TMR (TER) ratio up to 1 . 1 × 10 7 % (744%). The TER ratio can be further increased to 1868% by using left and right symmetrical copper electrodes. More interestingly, the perfect spin ﬁltering effect can be realized in our MFTJs and the spin current can be controlled by the sign of bias voltages, suggesting a promising route for spin valves that can ﬂexibly manipulate spin currents. Our results demonstrate that giant TMR, large TER, as well as a tunable spin ﬁlter can coexist in one system, and that the feasible tunability of such kind of vdW MFTJs is beneﬁcial in designing next-generation logic and memory devices.

Giant tunneling magnetoresistance and electroresistance in 
α−In2Se3
-based van der Waals multiferroic tunnel junctions

The two-dimensional homojunction is promising in electronic and optoelectronic applications. However, its performance is restricted by lattice mismatch and the depletion region. Here, we construct a monolayer $\mathrm{In}\mathrm{Se}$-based p-i-n homojunction photodetector. It presents high photoelectric conversion with a wide light response in the photon-energy range from 1.4 to 5 eV, which induces a photocurrent density of 13.13 nA ${\mathrm{m}}^{\ensuremath{-}1}$ and a photoresponsivity of 0.022 A ${\mathrm{W}}^{\ensuremath{-}1}$. Moreover, the gate voltage improves the photocurrent and photoresponsivity almost fourfold. Additionally, the increasing dielectric constant of the substrate decreases the photocurrent spectral width, and a low doping concentration is suitable for photodetectors due to high mobility. These results indicate that the two-dimensional p-i-n homojunction is promising for future photoelectric devices. 

Self-Powered Broadband Photodetector Based on a Monolayer 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:mrow><mml:mi>In</mml:mi><mml:mi>Se</mml:mi></mml:mrow></mml:math>
 
p
-
i
-
n
 Homojunction

A computational insight into the intrinsic, Si-decorated and vacancy-defected γ-graphyne nanoribbon towards adsorption of CO2 and O2 molecules

The B3C2P3 monolayer has been predicted and studied in the article (J. Phys. Chem. Lett. 2021, 12, 3436–3442). In this paper, we investigate inear photogalvanic effects (PGEs) in the B3C2P3 photodetector. We found that when the linearly polarized light illuminating on the pristine armchair and zigzag B3C2P3 photodetectors, they can produce photocurrents with the cosine and sine relations on the incident angles, respectively. Moreover, when the vacancies, substitution-doping and interstitial atom were severally imported, the produced photocurrents prominently enlarged, corresponding to the existence of robust PGEs, for their incremental asymmetry in the B3C2P3 photodetector, and the B3C2P3 photodetector possess relatively high extinction ratio corresponding to a more sensitive polarization detection. Additionally, when the O interstitial atom or Mo substitution-doping included, very high spin polarization formed accordingly. This work demonstrates great potential applications of the B3C2P3 monolayer on PGE-driven photodetectors in low energy-consumption optoelectronics and spintronics devices. 

Enhanced photogalvanic effect in the B3C2P3 photodetector by vacancy, substitution-doping and interstitial atom

Based on non-equilibrium Green's function combined with density functional theory (NEGF-DFT), we theoretically investigate the spin-related photogalvanic effect (PGE) in two anti-ferroelectric bilayer In2Se3 structures by atomic first-principles calculations. It is found that, due to the absence of inversion symmetry and the presence of strong spin–orbital interaction (SOI) in anti-ferroelectric bilayer In2Se3, the photoinduced charge-to-spin conversion can be achieved via the PGE. The generated spin-dependent photocurrent is largely spin-polarized and the corresponding spin polarization can vary from 0% to 100% depending on the photon energies, polarization and incident angles. Furthermore, it is found that, by tuning the polarization and the incident angles of light, the fully spin-polarized and pure spin photocurrent can be obtained. Most importantly, the spin dependent photocurrent can be largely tuned through the transition between two anti-ferroelectric bilayer In2Se3 states by the gate voltage. The defined relative spin dependent photoresponse change ratio ns between two states is extremely large and its maximum value can be in the order of ∼104. Therefore, our work demonstrates the great potential of bilayer In2Se3's novel application in two-dimensional non-volatile opto-spintronic devices.

An electrically switchable anti-ferroelectric bilayer In2Se3 based opto-spintronic device

Based on non-equilibrium Green's function combined with density functional theory (NEGF-DFT), we investigate the spin dependent transport in the ferromagnetic 6,6,12/γ-graphyne zigzag nanoribbon (GYZNR) heterojunction under different magnetic configurations. It is found that, at low bias ([−0.05, 0.1] V), the junction presents metallic transport with negligible spin polarization in parallel configuration (PC) while it behaves as an insulator in anti-parallel configuration (APC), which results in giant magnetoresistance. Interestingly, when we increase the bias voltage beyond [−0.05, 0.1] V, dual spin filtering characterized by electron transport of different spin channels under different polarity of bias is observed in APC but not in PC. All these findings are understood from the symmetry matching of wave functions in two nanoribbons at equilibrium or finite bias. Furthermore, dual spin filtering can also be achieved in PC by applying a gate voltage on the central interface region, which arises from the shift of different single spin channel of the central gate region into the bias window at a different polarity of the gate voltage. Thus, our work demonstrates the great potential of the 6,6,12/γ-GYZNR heterojunction as a multi-functional device and its great perspectives in carbon-based nanoelectronics and spintronics.

Giant magnetoresistance and dual spin filtering effect in ferromagnetic 6,6,12/γ-graphyne zigzag nanoribbon lateral heterojunction

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An electrically switchable anti-ferroelectric bilayer In2Se3 based opto-spintronic device

Giant magnetoresistance and dual spin filtering effect in ferromagnetic 6,6,12/γ-graphyne zigzag nanoribbon lateral heterojunction