Mechanical, optical and thermoelectric properties of Janus BiTeCl monolayer

As-based ternary Janus monolayers for efficient thermoelectric and photocatalytic applications

“…6(a)). These values are comparable with existing monolayers, such as BiTeCl, 37 BiTeBr, 36 WSSe and WSTe, 35 respectively. The Seebeck coefficients of As 2 Te 3 are 475 μV K −1 and 436 μV K −1 , corresponding to the x - and y -directions, respectively.…”

“…The low value of lattice thermal conductivity of AsTeCl compared to AsTeBr and AsTeI suggests that AsTeCl exhibits better thermoelectric performance. The lattice thermal conductivity of AsTeX monolayers is lower than that of PdSeTe (4.02 W m −1 K −1 ), PdSTe (5.45 W m −1 K −1 ), 40 and Al 2 SSe (3.8 W m −1 K −1 ) 69 and comparable with those of Janus monolayers, such as BiTeCl (1.46 W m −1 K −1 ), 37 HfSSe (2.2 W m −1 K −1 ), 70 and BiOCl (3 W m −1 K −1 ). 71 Note that the lattice thermal conductivity of the parent compound of AsTeX monolayers, i.e.…”

“…Using a constant relaxation time approach, the electrical conductivity of AsTeX monolayers is of the order of ∼10 6 (1/ohm m), which is comparable with that of other Janus monolayers, such as KAgS, 84 KAgSe 84 and BiTeCl. 37…”

“…Various Janus monolayers, such as SbTeI, 27 In 2 SSe, 28 TiXY (X ≠ Y; X, Y = Cl, Br and I), 29 MX 2 Y (X ≠ Y = S, Se), 30 MXY (M = Ge, Sn; X ≠ Y = S, Se), 31 WXO (X = S, Se and Te), 32 XSn 2 Y (X ≠ Y = P, As, Sb and Bi) 33 and MoSSe, 34 are also explored theoretically. Various ternary Janus monolayers, such as WSTe ( ZT ∼ 0.74–2.56), 35 BiTeBr ( ZT ∼ 0.7–1.78), 36 BiTeCl ( ZT ∼ 0.43–0.75), 37 AsSBr ( ZT ∼ 0.21–0.91), 38 AsSbC 3 ( ZT ∼ 0.73–0.95), 39 PdSeTe ( ZT ∼ 0.34–1.86) 40 and PtSeTe ( ZT ∼ 0.37–1.97), 40 show good thermoelectric performance at the temperature range of 300 K–800 K. The intrinsic electric field induced owing to structural asymmetry is favorable to hindering carrier recombination, which enhances the water splitting performance of photocatalysts. Additionally, 2D Janus materials offered different atomic species to execute hydrogen evolution reaction (HER) and oxygen evolution reaction (OER).…”

“…48 BiTeCl and BiTeBr monolayers show significant performance in the thermoelectric field with the figure of merit of 0.81 (ref. 37) and 1.75 (ref. 36) at 700 K, respectively.…”