TY - JOUR
T1 - Monolayer semiconducting transition metal dichalcogenide alloys
T2 - Stability and band bowing
AU - Kang, Jun
AU - Tongay, Sefaattin
AU - Li, Jingbo
AU - Wu, Junqiao
N1 - Funding Information:
J. Li gratefully acknowledges financial support from the National Science Fund for Distinguished Young Scholar (Grant No. 60925016). This work was supported by the National Basic Research Program of China (Grant No. 2011CB921901) and the External Cooperation Program of Chinese Academy of Sciences. We acknowledge the computing resources provided by the Supercomputing Center, CNIC, CAS.
PY - 2013/4/14
Y1 - 2013/4/14
N2 - The stability and band bowing effects of two-dimensional transition metal dichalcogenide alloys MX2(1-x )X′2x (M Mo, W, and X, X′ S, Se, Te) are investigated by employing the cluster expansion method and the special quasi-random structure approach. It is shown that for (S, Se) alloys, there exist stable ordered alloy structures with concentration x equal to 1/3, 1/2, and 2/3, which can be explained by the small lattice mismatch between the constituents and a large additional charge exchange, while no ordered configuration exists for (Se, Te) and (S, Te) alloys at 0 K. The calculated phase diagrams indicate that complete miscibility in the alloys can be achieved at moderate temperatures. The bowing in lattice constant for the alloys is quite small, while the bowing in band gap, and more so in band edge positions, is much more significant. By decomposing the formation of alloy into multiple steps, it is found that the band bowing is the joint effect of volume deformation, chemical difference, and a low-dimensionality enhanced structure relaxation. The direct band gaps in these alloys continuously tunable from 1.8 eV to 1.0 eV, along with the moderate miscibility temperatures, make them good candidates for two-dimensional optoelectronics.
AB - The stability and band bowing effects of two-dimensional transition metal dichalcogenide alloys MX2(1-x )X′2x (M Mo, W, and X, X′ S, Se, Te) are investigated by employing the cluster expansion method and the special quasi-random structure approach. It is shown that for (S, Se) alloys, there exist stable ordered alloy structures with concentration x equal to 1/3, 1/2, and 2/3, which can be explained by the small lattice mismatch between the constituents and a large additional charge exchange, while no ordered configuration exists for (Se, Te) and (S, Te) alloys at 0 K. The calculated phase diagrams indicate that complete miscibility in the alloys can be achieved at moderate temperatures. The bowing in lattice constant for the alloys is quite small, while the bowing in band gap, and more so in band edge positions, is much more significant. By decomposing the formation of alloy into multiple steps, it is found that the band bowing is the joint effect of volume deformation, chemical difference, and a low-dimensionality enhanced structure relaxation. The direct band gaps in these alloys continuously tunable from 1.8 eV to 1.0 eV, along with the moderate miscibility temperatures, make them good candidates for two-dimensional optoelectronics.
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U2 - 10.1063/1.4799126
DO - 10.1063/1.4799126
M3 - Article
AN - SCOPUS:84876394380
SN - 0021-8979
VL - 113
JO - Journal of Applied Physics
JF - Journal of Applied Physics
IS - 14
M1 - 143703
ER -