Transition metal halide nanowires: A family of one-dimensional multifunctional building blocks

Abstract

Low-dimensional materials with definite geometrical and electronic structures have long been pursued to fulfill the requirement of technological devices toward miniaturization, multifunctionality, and precise manufacturing. Inspired by the emerging transition metal halide monolayers with intriguing magnetic behavior, here we systematically explore stable one-dimensional (1D) structures of transition metal halides. By first-principles calculations, a total of 208 TMX2 and TMX3 (TM is 3d, 4d, 5d transition metal elements; X = F, Cl, Br, I) nanowires have been predicted, showing diverse electronic and magnetic properties, such as ferromagnetic semiconductors, half metals, and antiferromagnets. They possess many application-desired characters, including a wide range of bandgaps, small carrier effective masses, outstanding capability for solar energy harvesting, and strong ferromagnetic or antiferromagnetic order. This large family of TMXn nanowires provides a great platform for exploring exotic 1D physics as well as for designing high-performance devices.

One-Dimensional Atomic Chains for Ultimate-Scaled Electronics

“…There exist some TMHs with intrinsic 1D crystal structures in stoichiometries of MX 2 (e.g., CrCl 2 , NiBr 2 , and CoI 2 ) , and MX 3 (e.g., TiCl 3 , RuBr 3 , and MoBr 3 ), , wherein each chain of transition metal atoms is bridged by four and six halogen atoms, respectively. From the calculated energetic view, TMH 1D ACs in the form of MX 3 are generally more stable than MX 2 ACs, while the F-based TMHs are more stable than the other TMH ACs . As for material properties, there is less understanding of TMH ACs compared to TMC ACs.…”

“…In contrast to TMC ACs that usually exhibit metallic behaviors, most TMH ACs are semiconductors (e.g., 58 MX 2 and 86 MX 3 ) with bandgaps widely manipulated from 0.10 to 6.71 eV, thereby promising for electronic, optoelectronic, and light-harvesting devices. For most of the 1D TMH semiconductors, their effective masses of electron carriers are calculated to be below 0.3 m 0 , suggesting that the electron carriers are highly mobile, being useful for fast electronics. Among them, some TMH ACs, such as MBr 3 (M = Sc, Y), IrX 3 , and RhX 3 ACs with bandgaps of 1.55–2.99 eV, show a strong light absorption intensity up to 10 5 cm –1 , covering the ultraviolet and visible regime, highlighting their capability to capture solar energy .…”

“…For most of the 1D TMH semiconductors, their effective masses of electron carriers are calculated to be below 0.3 m 0 , suggesting that the electron carriers are highly mobile, being useful for fast electronics. Among them, some TMH ACs, such as MBr 3 (M = Sc, Y), IrX 3 , and RhX 3 ACs with bandgaps of 1.55–2.99 eV, show a strong light absorption intensity up to 10 5 cm –1 , covering the ultraviolet and visible regime, highlighting their capability to capture solar energy . Nevertheless, the comprehensive understanding between electronic configurations and compositions in TMH 1D ACs has not been fully achieved and thus requires detailed investigation, especially for practical device utilizations like transistors.…”

“…From the calculated energetic view, TMH 1D ACs in the form of MX 3 are generally more stable than MX 2 ACs, while the F-based TMHs are more stable than the other TMH ACs. 43 As for material properties, there is less understanding of TMH ACs compared to TMC ACs. However, based on the existing findings of TMH ACs, this 1D material family is still attractive for applications, owing to their diverse electronic properties, where they can be configured in semiconductors, ferromagnets, antiferromagnets, and semimetals.…”

“…However, based on the existing findings of TMH ACs, this 1D material family is still attractive for applications, owing to their diverse electronic properties, where they can be configured in semiconductors, ferromagnets, antiferromagnets, and semimetals. In contrast to TMC ACs that usually exhibit metallic behaviors, most TMH ACs are semiconductors (e.g., 58 MX 2 and 86 MX 3 ) with bandgaps widely manipulated from 0.10 to 6.71 eV, 43 thereby promising for electronic, optoelectronic, and light-harvesting devices. For most of the 1D TMH semiconductors, their effective masses of electron carriers are calculated to be below 0.3 m 0 , 43 suggesting that the electron carriers are highly mobile, being useful for fast electronics.…”