TY - JOUR
T1 - Band Structure Engineering of Semiconductors for Enhanced Photoelectrochemical Water Splitting: The Case of TiO2
AU - Yin, Wan Jian
AU - Tang, Houwen
AU - Wei, Su Huai
AU - Al-Jassim, Mowafak M.
AU - Turner, John
AU - Yan, Yanfa
PY - 2010/7/12
Y1 - 2010/7/12
N2 - Here, we propose general strategies for the rational design of semiconductors to simultaneously meet all of the requirements for a high-efficiency, solar-driven photoelectrochemical (PEC) water-splitting device. As a case study, we apply our strategies for engineering the popular semiconductor, anatase TiO2. Previous attempts to modify known semiconductors such as TiO2 have often focused on a particular individual criterion such as band gap, neglecting the possible detrimental consequence to other important criteria. Density-functional theory calculations reveal that with appropriate donor-acceptor coincorporation alloys with anatase TiO2 hold great potential to satisfy all of the criteria for a viable PEC device. We predict that (Mo, 2N) and (W, 2N) are the best donor-acceptor combinations in the low-alloy concentration regime whereas (Nb, N) and (Ta, N) are the best choice of donor-acceptor pairs in the high-alloy concentration regime.
AB - Here, we propose general strategies for the rational design of semiconductors to simultaneously meet all of the requirements for a high-efficiency, solar-driven photoelectrochemical (PEC) water-splitting device. As a case study, we apply our strategies for engineering the popular semiconductor, anatase TiO2. Previous attempts to modify known semiconductors such as TiO2 have often focused on a particular individual criterion such as band gap, neglecting the possible detrimental consequence to other important criteria. Density-functional theory calculations reveal that with appropriate donor-acceptor coincorporation alloys with anatase TiO2 hold great potential to satisfy all of the criteria for a viable PEC device. We predict that (Mo, 2N) and (W, 2N) are the best donor-acceptor combinations in the low-alloy concentration regime whereas (Nb, N) and (Ta, N) are the best choice of donor-acceptor pairs in the high-alloy concentration regime.
KW - photoelectrochemical (PEC)
KW - semiconductors
KW - water splitting
UR - http://www.scopus.com/inward/record.url?scp=77956704515&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.82.045106
DO - 10.1103/PhysRevB.82.045106
M3 - Article
AN - SCOPUS:77956704515
SN - 1098-0121
VL - 82
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 4
M1 - 045106
ER -