Journal of Semiconductors, Volume. 44, Issue 3, 032001(2023)
Bilayer MSe2 (M = Zr, Hf, Mo, W) performance as a hopeful thermoelectric materials
Figures & Tables(12)
Fig. 1. (Color online) Reduced chemical potential versus carrier density for 2DBL MSe2 (M = Zr, Hf, Mo, W) (solid line) and bulk (dotted line).
Fig. 2. (Color online) Thermoelectric power factor, PF, versus carrier density for 2DBL MSe2 (M = Zr, Hf, Mo, W) (solid line) and bulk (dashed dot line). The square points represent the optimal values for obtaining ZTmax (the inset PF as a function of the reduced chemical potential).
Fig. 3. (Color online) Seebeck coefficient versus electrical conductivity atT = 300 K for 2DBL MSe2 (M = Zr, Hf, Mo, W) (solid line) and their bulk counterparts.
Fig. 4. (Color online) Carrier density dependence of absolute values of the Seebeck coefficient (Pisarenko relation) and the squared points represent the optimal values for obtaining (a) ZTmax, and (b) Seebeck coefficient squared for 2DBL MSe2 (M = Zr, Hf, Mo, W) and bulk.
Fig. 5. (Color online) Mobility versus carrier density for 2DBL MSe2 (M = Zr, Hf, Mo, W). The squared points represent the optimal values for obtaining ZTmax (the inset mobility as a function of the reduced chemical potential).
Fig. 6. (Color online) Electrical conductivity versus carrier density for 2DBL MSe2 (M = Zr, Hf, Mo, W) (solid line) and bulk (dotted line. The squared points represent the optimal values for obtaining ZTmax (the insetσ as a function of the reduced chemical potential).
Fig. 7. (Color online) Electronic thermal conductivity versus carrier density for 2DBL MSe2 (M = Zr, Hf, Mo, W) (solid line) and bulk (dotted line). The squared points represent the optimal values for obtaining ZTmax (the insetκe as a function of the reduced chemical potential).
Fig. 8. (Color online) Phonon dispersions of bilayer. (a) ZrSe2. (b) HfSe2. (c) MoSe2. (d) WSe2.
Fig. 9. (Color online) Figure of merit and carrier density of 2DBL-MSe2 (M = Mo, W, Hf, Zr) (solid line) and bulk (dotted line) (inset ZT as a function of reduced chemical potential).
Table 0. Calculated properties of 2DBL-MSe2 (M = Zr, Hf, Mo, W) and their bulk counterparts.
View tableView in ArticleTable 0. Calculated properties of 2DBL-MSe2 (M = Zr, Hf, Mo, W) and their bulk counterparts.
Material ZrSe2 HfSe2 MoSe2 WSe2 2DBL Bulk 2DBL Bulk 2DBL Bulk 2DBL Bulk nopt (1017cm−3) 20 464 10 438 2 325 0.7 278 µopt (cm2/(V·s)) 2652 116[ 54 ]4519 102[ 54 ]10609 269[ 54 ]22304 1083[ 54 ]Sopt (μV/K) –433.54 –145.64 –475.87 –145.64 –518.5 –145.64 –561.3 –145.64 σopt (104Ω−1m−1) 8.435 8.6090 7.514 7.1545 3.067 13.9965 2.616 48.144 PFopt (10−2W/(K2·m)) 1.5854 0.18261 1.7016 1.5176 0.8246 0.2969 0.8242 1.0212 (W/(K·m)) 1.042 0.3968 0.904 0.3354 1.202 0.9798 1.168 3.2370 (W/(K·m)) 1.582 10.2968 1.414 8.0354 1.922 52.9798 1.828 55.2370 ZT (dimensionless) 3.01 0.0532 3.61 0.0567 1.29 0.0168 1.35 0.0555
Table 0. The theoretical and experimental reported values of 2DBL-MSe2 (M = Hf, Zr, Mo, W) that were used to evaluate the thermoelectric properties.
View tableView in ArticleTable 0. The theoretical and experimental reported values of 2DBL-MSe2 (M = Hf, Zr, Mo, W) that were used to evaluate the thermoelectric properties.
2DBL MX2 ZrSe2 HfSe2 MoSe2 WSe2 mx /mo 2.88[ 17 ]2.81[ 17 ]0.539[ 30 ]0.411[ 30 ]my/mo 0.66[ 17 ]0.55[ 17 ]0.539[ 30 ]0.412[ 30 ]C2D (GPa) 318 [ 42 ]337[ 42 ]494[ 42 ]566 [ 42 ]Df (eV) 1.25[ 42 ]1.08[ 42 ]3.65[ 42 ]3.78[ 42 ](mx/mo), (my/mo) (Bulk) 0.48[ 47 ]0.42[ 47 ]0.521[ 30 ]0.489[ 30 ](mz/mo) (Bulk) 1.86[ 47 ]2.17[ 47 ]0.776[ 30 ]0.643[ 30 ]kph 2DBL (W/(m·K)) 0.54[ 5 ]0.51[ 5 ]0.72[ 5 ]0.66[ 5 ]kph (Bulk) (W/(m·K)) 9.9[ 17 ]7.7[ 17 ]52[ 30 ]52[ 30 ]
Table 0. Calculated values to obtain the maximum values of power factor for the 2DBL MSe2 (M = Zr, Hf, Mo, W).
View tableView in ArticleTable 0. Calculated values to obtain the maximum values of power factor for the 2DBL MSe2 (M = Zr, Hf, Mo, W).
Material md/mo τ (10−13 s) µ (cm2/(V·s)) PFmax (10−2) ZrSe2 1.26 3.12 0.0397 5.2357 HfSe2 1.13 8.20 0.1158 7.6179 MoSe2 0.49 11.09 0.3614 5.0970 WSe2 0.37 16.94 0.7230 7.1409
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Mahmood Radhi Jobayr, Ebtisam M-T. Salman. Bilayer MSe2 (M = Zr, Hf, Mo, W) performance as a hopeful thermoelectric materials[J]. Journal of Semiconductors, 2023, 44(3): 032001
Paper Information
Category: Articles
Received: Jul. 28, 2022
Accepted: --
Published Online: Mar. 30, 2023
The Author Email: Jobayr Mahmood Radhi (dr.mahmood-radhi@mtu.edu.iq)
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