2D AlP₃ with high carrier mobility and tunable band structure

Abstract

The exploration of new monolayer materials always attracts much attention due to the extraordinary properties and promising applications. Here we predict two monolayered aluminum triphosphides (AlP 3 ) with C2/m and P3m1 space groups with a tunable bandgap under strain as the new members of the 2D XP 3 family by using the first principles calculations. The stabilities of the predicted structures are confirmed with the phonon dispersion curves and molecular dynamics. Unlike the narrow bandgaps of the reported XP 3 monolayers, the larger bandgaps of 1.78 (HSE06) or 1.91 eV (G 0 W 0 ) for C2/m and 1.42 (HSE06) or 2.14 eV (G 0 W 0 ) for P3m1 AlP 3 monolayers are observed. The high mobility of 1.01 × 10 5 and 1.62 × 10 4 cm 2 V −1 s −1 are observed for the electron of P3m1 and the hole of C2/m. The optical absorptions of the AlP 3 monolayers, in particular, the one with C2/m, are obviously strong in the visible light range. These results imply that the monolayers are promising in the optoelectronic application. Unfortunately, the undesirable band edges make them not suitable for water splitting in spite of the strong optical absorption coefficient in the visible light range. However, an obvious effect of strain engineering is demonstrated for the monolayers. Under −2% and −3% biaxial strain, the band edges of P3m1 AlP 3 can straddle the redox potential of water and meet the requirement of photocatalytic water splitting. Therefore, the P3m1 AlP 3 monolayer can also be a promising candidate for the photocatalytic water splitting to produce hydrogen driven by the visible light.

Efficient photocatalytic hydrogen evolution and CO2reduction by HfSe2/GaAs3and ZrSe2/GaAs3heterostructures with direct Z-schemes

“…For the electron mobilities, the results in both x and y directions for the HfSe 2 monolayer can reach ∼10 4 cm 2 V −1 s, which is higher than those of the holes of phosphorene. 42 Moreover, those of the ZrSe 2 monolayer in the x and y direction also reach ∼10 3 cm 2 V −1 s and are higher in comparison with those of the MoS 2 monolayer, 43,44 InP 3 , 45 AlP 3 , 25 and SnP 3 46 monolayer. Moreover, the mobilities of the electrons and holes for the GaAs 3 monolayer are larger in the x direction, even though the ones in the y direction are smaller.…”

“…At the moment, the XY 3 (X = Ga, Al; Y = P, As) monolayers have captured our attention owing to their feature of high carrier mobility and the narrow band gaps. [22][23][24][25] As such, the GaAs 3 monolayer, which has appropriate lattice ratios for both HfSe 2 and ZrSe 2 monolayers, was selected to construct the GaAs 3 /XSe 2 (X = Hf, Zr) heterostructures. As shown in Fig.…”

Comparative Study on the Photovoltaic Properties of ZnX (X = S, Se, Te) QD/CNT Inorganic/Organic Hybrid Nanocomposites

“…As shown in Table S2, the negative formation energy values (−0.037 eV/atom) indicate that hydrogenation to the CNT of ZnX QD/CNT is energetically feasible. In order to check the thermal stability − of the ZnX (X = S, Se, Te) QD/HCNT nanocomposites, ZnS QD/HCNT is taken as a representative system and is heated at 300 and 500 K, respectively, for 5 ps with a time step of 1 fs. As shown in Figures S1 and S2, we see that the total potential energy fluctuates around a constant magnitude and there is no structural reconstruction at the end of the simulation, suggesting that the composite is thermally stable.…”

First-principles investigation on the thermoelectric performance of half-Heusler compound CuLiX(X = Se, Te)

“…l 0 and Δl are lattice constant and the change in lattice constant along with the direction of β, respectively. E β is the DP constant defined as E β = ) can be obtained with the HSE06 calculations [53][54][55]. The carrier mobility can also be calculated through μ = eτ |m * | [37].…”