TY - JOUR
T1 - Transition-metal dichalcogenides/Mg(OH)2 van der Waals heterostructures as promising water-splitting photocatalysts
T2 - A first-principles study
AU - Luo, Yi
AU - Wang, Sake
AU - Ren, Kai
AU - Chou, Jyh-Pin
AU - Yu, Jin
AU - Sun, Zhengming
AU - Sun, Minglei
PY - 2019/1/28
Y1 - 2019/1/28
N2 - We performed first-principles calculations of the structural, electronic, and optical properties of heterostructures which consist of transition metal dichalcogenides MX2 (M = Mo, W; X = S) stacked with Mg(OH)2. All the heterostructures are formed by van der Waals forces. The MoS2/Mg(OH)2 and WS2/Mg(OH)2 vdW heterostructures were found to be semiconductors with indirect bandgaps and possess intrinsic type-II band alignment. In particular, a comparison of the band edge positions with the redox potential of water indicates that the heterostructures are potential photocatalysts for water splitting, enabling water reduction on the MX2 layer and water oxidation on the Mg(OH)2 layer. Moreover, the photogenerated charges will be effectively separated in the presence of a large built-in electric field across the interface. In addition, all of the MX2/Mg(OH)2 heterostructures show strong optical absorption in the visible and infrared regions, indicating their promise for application in photocatalytic water splitting.
AB - We performed first-principles calculations of the structural, electronic, and optical properties of heterostructures which consist of transition metal dichalcogenides MX2 (M = Mo, W; X = S) stacked with Mg(OH)2. All the heterostructures are formed by van der Waals forces. The MoS2/Mg(OH)2 and WS2/Mg(OH)2 vdW heterostructures were found to be semiconductors with indirect bandgaps and possess intrinsic type-II band alignment. In particular, a comparison of the band edge positions with the redox potential of water indicates that the heterostructures are potential photocatalysts for water splitting, enabling water reduction on the MX2 layer and water oxidation on the Mg(OH)2 layer. Moreover, the photogenerated charges will be effectively separated in the presence of a large built-in electric field across the interface. In addition, all of the MX2/Mg(OH)2 heterostructures show strong optical absorption in the visible and infrared regions, indicating their promise for application in photocatalytic water splitting.
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U2 - 10.1039/c8cp06960c
DO - 10.1039/c8cp06960c
M3 - RGC 21 - Publication in refereed journal
C2 - 30624443
SN - 1463-9076
VL - 21
SP - 1791
EP - 1796
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 4
ER -
