Prediction of high photoconversion efficiency and photocatalytic water splitting in vertically stacked TMD heterojunctions MX 2 /WS 2 and MX 2 /MoSe 2 (M = Cr, Mo, W; X = S, Se, Te)

By constructing MX 2 /WS 2 and MX 2 /MoSe 2 (M = Cr, Mo, W; X = S, Se, Te) heterojunctions, promising candidates with high photoconversion efficiency and excellent photocatalytic water-splitting properties have been identified.