Structural and electronic properties of Mo6S3I6 nanowires by newly proposed theoretical compositional ordering

Abstract

The structural, electronic, and magnetic properties of molybdenum-based nanowires have been actively investigated for their potential applications in nanodevices; however, further advancement is hindered by incomplete knowledge of the electronic and atomic structures of Mo6S3I6. To facilitate further development of Mo6S3I6 nanowire devices, we propose possible atomic structures and corresponding electronic properties of Mo6S3I6 nanowires based on density functional theory. We explored various combinations of atomic structures by changing the positions of sulfur and iodine atoms linked to the two Mo6 octahedra in the Mo6S3I6 unit cell. We found two stable local energy minima structures characterized by elongation of the wire length, and therefore propose 28 possible atomic configurations. We calculated band structures of the newly proposed atomic models and found three structures that behaved as conductors. According to our compositional ordering structural analysis, we concluded that (i) periodic distortion of the bond lengths influences the behavior of the electrons in the system, (ii) the role of sulfur atoms in the bridging plane is important for intramolecular charge transport due to delocalized charge differences, and (iii) the electronic band gap energy is proportional to the integrated Mo-S bonding orbital energy.

Ga3Te3I: novel 1D and 2D semiconductor materials with promising electronic and optical properties

“…These 1D TMC nanowires show a remarkable optical absorption in the visible light region, having been considered as promising building blocks for integrated nanoelectronics. Meanwhile, some 1D single-chain materials have also been successfully predicted by using theoretical methods, such as SbXY (X = S, Se; Y = Br, I) [38], Sn 2 X 3 (X = S, Se) [39], SiX 2 (X = S, Se) [40], Te 2 Br, V 2 Se 9 [41][42][43], InSeI [44,45], Ta 4 SiTe 4 [46], and Mo 6 S 3 I 6 [47], which has effectively expanded the family of 1D vdW materials. However, the reliable production of 1D materials still remain a significant challenge for researchers as compared with 2D structures and searching for novel 1D materials with excellent electronic properties is highly desirable.…”

Indirect-To-Direct Band Gap Transition of One-Dimensional V2Se9: Theoretical Study with Dispersion Energy Correction

“…Other types of one-dimensional (1D) materials, such as Mo 6 S 9– x I x , Sb 2 Se 3 , and VS 4 , have been studied by several researchers. − Because they are formed by periodically stacking single-chain atomic crystals (SCACs) that have strong intrachain bonds with weak van der Waals (vdW) interchain interactions, these 1D materials are prepared by isolating SCACs from bulk crystals (similar to 2D materials). The structural characteristics of 1D materials result in a surface free from dangling bonds which hinder application of 2D materials. , However, it is difficult to clearly determine the crystal structure of Mo 6 S 9– x I x because the positions of the sulfur and iodine ions coordinated to the central molybdenum ions may vary, even at the same stoichiometric composition.…”

Synthesis of novel 1–dimensional structure from Mo6S8 Chevrel phase of electrode for Mg batteries

“…To address this problem, we focused on Mo 6 S 9-x I x , a 1D material with the same structure as Mo 6 S 6 that can control the electrical properties of semiconductor metals based on the availability of X [8][9][10]. Various studies on the synthesis of Mo 6 S 9-x I x are being conducted; among them, Mo 6 S 3 I 6 wires (figure 1(c)) were synthesized in a manner similar to the CP synthesis of Mo 6 S 8 ; that is, the wires were synthesized from Mo 6 S 6 I 2 CP material that replaced iodine in Mo 6 S 8 CP [8,9].…”