Prediction of two-dimensional AlBrSe monolayer as a highly efficient photocatalytic for water splitting

We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a two-dimensional (2D) monolayer (ML = BN, MoSe2, WS2, or WSe2) between MoS2 bilayer to form various MoS2/ML/MoS2 sandwich trilayers. We find that the BN monolayer is the most effective sheet to decouple the interlayer vdW coupling of the MoS2 bilayer, and the resulting sandwich trilayer can recover the electronic structures of the MoS2 monolayer, particularly the direct-gap character. Further study of the MoS2/BN superlattices confirms the effectiveness of the BN monolayer for the decoupling of the MoS2-MoS2 interaction. In addition, the intercalation of transition-metal dichalcogenide (TMDC) MoSe2 or WSe2 sheet renders the sandwich trilayer undergoing an indirect-gap to direct-gap transition due to the newly formed heterogeneous S/Se interfaces. In contrast, the MoS2/WS2/MoS2 sandwich trilayer still retains the indirect-gap character of the MoS2 bilayer due to the lack of the heterogeneous S/Se interfaces. Moreover, the 3D superlattice of the MoS2/TMDC heterostructures also exhibits similar electronic band characters as the MoS2/TMDC/MoS2 trilayer heterostructures, albeit slight decrease of the bandgap than the trilayers. Compared to the bulk MoS2, the 3D MoS2/TMDC superlattice can give rise to new and distinctive properties. Our study offers not only new insights into electronic properties of the vdW multilayer heterostructures but also guidance in designing new heterostructures to modify electronic structures of 2D TMDC crystals.

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Van der Waals trilayers and superlattices: Modification of electronic structures of MoS2 by intercalation

The piezoelectric effect, mechanical-to-electrical and electrical-to-mechanical energy conversion, is highly beneficial for functional and responsive electronic devices. To fully exploit this property, miniaturization of piezoelectric materials is the subject of intense research. Indeed, select atomically thin 2D materials strongly exhibit the piezoelectric effect. The family of 2D crystals consists of over 7000 chemically distinct members that can be further manipulated in terms of strain, functionalization, elemental substitution (i.e. Janus 2D crystals), and defect engineering to induce a piezoelectric response. Additionally, most 2D crystals can stack with other similar or dissimilar 2D crystals to form a much greater number of complex 2D heterostructures whose properties are quite different to those of the individual constituents. The unprecedented flexibility in tailoring 2D crystal properties, coupled with their minimal thickness, make these emerging highly attractive for advanced piezoelectric applications that include pressure sensing, piezocatalysis, piezotronics, and energy harvesting. This review summarizes literature on piezoelectricity, particularly out-of-plane piezoelectricity, in the vast family of 2D materials as well as their heterostructures. It also describes methods to induce, enhance, and control the piezoelectric properties. The volume of data and role of machine learning in predicting piezoelectricity is discussed in detail, and a prospective outlook on the 2D piezoelectric field is provided. 

A bright future for engineering piezoelectric 2D crystals

Strain engineering has been used as an efficient method to modulate various properties of quantum materials and electronic devices. One may establish piezo effects based on a disciplined response to the strain in multifunctional nanosystems. Inspired by a recent theoretical proposal on the interesting piezomagnetism and C-paired valley polarization in the V2Se2O monolayer, we predict a stable altermagnetic Janus monolayer V2SeTeO using density functional theory calculations. It exhibits a novel “multipiezo” effect combining piezoelectricity, piezovalley, and piezomagnetism. Most interestingly, the valley polarization and the net magnetization under strain in V2SeTeO exceed these in V2Se2O, along with the additional large piezoelectric coefficient. The “multipiezo” effect makes Janus monolayer V2SeTeO as a tantalizing material for potential applications in nanoelectronics, optoelectronics, spintronics, and valleytronics. 

Multipiezo Effect in Altermagnetic V2SeTeO Monolayer.

Experimental realization of single-layer MoSi2N4 is among the latest groundbreaking advances in the field of two-dimensional (2D) materials. Inspired by this accomplishment, herein we conduct first-principles calculations to explore the stability of MC2N4 (M= Cr, Mo, W, V, Nb, Ta, Ti, Zr, Hf) monolayers. Acquired results confirm the desirable thermal, dynamical and mechanical stability of MC2N4 (M= Cr, Mo, W, V) nanosheets. Interestingly, CrC2N4, MoC2N4 and WC2N4 monolayers are found to be semiconductors with band gaps of 2.32, 2.76 and 2.86 eV, respectively, using the HSE06 functional, whereas VC2N4 lattice shows a metallic nature. The direct gap semiconducting nature of CrC2N4 monolayer results in excellent absorption of visible light. The elastic modulus and tensile strength of CrC2N4 nanosheet are predicted to be remarkably high, 676 and 54.8 GPa, respectively. On the basis of iterative solutions of the Boltzmann transport equation, the room temperature lattice thermal conductivity of CrC2N4 monolayer is predicted to be 350 W/mK, among the highest in 2D semiconductors. CrC2N4 and WC2N4 lattices are also found to exhibit outstandingly high piezoelectric coefficients. This study introduces CrC2N4 nanosheet as a novel 2D semiconductor with outstandingly high mechanical strength, thermal conductivity, carrier mobility and piezoelectric coefficient.

Outstandingly high thermal conductivity, elastic modulus, carrier mobility and piezoelectricity in two-dimensional semiconducting CrC2N4: A first-principles study

It is found that many two-dimensional materials are easy to obtain out-of-plane piezoelectric properties because of their Janus structure Here, based on the monolayer GeSe and SnSe, we study the electronic structure and piezoelectricity of the Janus M2SeX (M=Ge, Sn; X=S, Te) monolayers Due to the lack of inversion symmetry and mirror symmetry, as well as flexible mechanical properties, the 2D Janus M2SeX monolayers have large in-plane piezoelectric coefficients d11 (up to 34508pm/V) and out-of-plane piezoelectric coefficients d31 (up to 383pm/V) All energy band structures of two-dimensional (2D) Janus M2SeX monolayers show indirect bandgap and Zeeman-type spin splitting after considering spin orbit coupling (SOC) The lack of mirror symmetry leads to out-of-plane spin polarization In addition, the calculation based on the deformation potential theory shows that the 2D Janus M2SeX monolayers have high carrier mobility The large piezoelectric properties and high carrier mobility show the application potential of 2D Janus M2SeX monolayers in flexible electronic devices and piezoelectric devices

Giant Piezoelectricity of Janus M₂SeX (M = Ge, Sn; X = S, Te) Monolayers

There are few studies on two-dimensional (2D) piezoelectric materials with polyatomic thickness at the present stage. The 2D materials with a thickness of 5 atoms were investigated on the piezoelectric effect of Sb2Se2Te, Sb2Te2Se, and three structures of SbAsSe2Te monolayers. The calculated piezoelectric coefficient d31 of Sb2Te2Se is 1.72 pm/V and is higher than that of the other four 2D piezoelectric materials. Compared with other 2D piezoelectric materials, the out-of-plane piezoelectric properties of 2D Janus Sb2Te2Se show great advantages. Density functional perturbation theory was employed to calculate the piezoelectric tensors. The charge density distribution was calculated to explain the polarization and chemical bonds. The electrostatic potential energy was calculated to reveal the polarization phenomenon. Our works imply that 2D Janus Sb2Te2Se monolayer have potential applications in flexible electronics and piezoelectric devices.

Piezoelectricity of Janus Sb2Se2Te monolayers: A first-principles study

A heterostructure of C3N/h-BN with effectively regulated electronic properties by E-field and strain

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Giant Piezoelectricity of Janus M₂SeX (M = Ge, Sn; X = S, Te) Monolayers

Piezoelectricity of Janus Sb2Se2Te monolayers: A first-principles study

A heterostructure of C3N/h-BN with effectively regulated electronic properties by E-field and strain