Tunability of electronic band gaps from semiconducting to metallic states via tailoring Zn ions in MOFs with Co ions.
Metal-organic frameworks (MOFs) have recently received much attention as promising candidates for gas storage, chemical separation, and heterogeneous catalysis. However, the applicability of MOFs remains limited due to their relatively large band gaps. Here, on the basis of first-principles theory study, it is demonstrated that this problem could be overcome by tailoring Zn2+ ions in MOFs with Co2+ ions while maintaining the same organic linkers. Density of states and molecular orbitals for MOFs with two elements, Zn and Co ions, show that band gaps ranging from semiconducting to metallic states can be obtained by tailoring the overlaps between the Co and Zn d-orbitals and the O and C p-orbitals.
Choi
Jung Hoon
JH
NanoCentury & EcoEnergy KIs and Department of Materials Science & Engineering, Korea Advanced Institute of Science and Technology, Daejeon, 305-701, Republic of Korea.
Choi
Yoon Jeong
YJ
Lee
Jung Woo
JW
Shin
Weon Ho
WH
Kang
Jeung Ku
JK