Three-dimensional pentagonal silicon: Stability and properties

Cheng, Jinqian; Yu, Jiabing; Guo, Yangyang; Sun, Qiang

doi:10.1016/j.commatsci.2018.09.009

Cited by 9 publications

(2 citation statements)

References 37 publications

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“…Computer-aided materials science has been widely used in the field of electronic materials simulation (Wang et al, 2021;Wei et al, 2023;Zhang et al, 2022) and there have been many theoretical reports on the design of new silicon materials (Lee et al, 2014;Su et al, 2022;Song et al, 2022;He et al, 2018;Fan et al, 2023;Cui et al, 2023;Wei et al, 2022;Cheng et al, 2018) based on density functional theory (Hohenberg & Kohn, 1964;Kohn & Sham, 1965). However, most of the new silicon structures still belong to the class of indirect band gap semiconductor materials (Cui et al, 2023;Wei et al, 2022;Cheng et al, 2018). Kim et al (2015) reported the discovery of a new orthorhombic silicon allotrope, Si 24 , formed through a novel high-pressure precursor process, and found that it possesses a quasi-direct band gap near 1.3 eV.…”

Section: Introductionmentioning

confidence: 99%

High-throughput calculation screening for new silicon allotropes with monoclinic symmetry

Fan¹,

Wang²,

Zhao³

et al. 2023

IUCrJ

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A total of 87 new monoclinic silicon allotropes are systematically scanned by a random strategy combined with group and graph theory and high-throughput calculations. The new allotropes include 13 with a direct or quasi-direct band gap and 12 with metallic characteristics, and the rest are indirect band gap semiconductors. More than 30 of these novel monoclinic Si allotropes show bulk moduli greater than or equal to 80 GPa, and three of them show even greater bulk moduli than diamond Si. Only two of the new Si allotropes show a greater shear modulus than diamond Si. The crystal structures, stability (elastic constants, phonon spectra), mechanical properties, electronic properties, effective carrier masses and optical properties of all 87 Si monoclinic allotropes are studied in detail. The electron effective masses ml of five of the new allotropes are smaller than that of diamond Si. All of these novel monoclinic Si allotropes show strong absorption in the visible spectral region. Taken together with their electronic band gap structures, this makes them promising materials for photovoltaic applications. These investigations greatly enrich the current knowledge of the structure and electronic properties of silicon allotropes.

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Section: Introductionmentioning

confidence: 99%

High-throughput calculation screening for new silicon allotropes with monoclinic symmetry

Fan¹,

Wang²,

Zhao³

et al. 2023

IUCrJ

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confidence: 99%

Advances in Si and SiC Materials for High‐Performance Supercapacitors toward Integrated Energy Storage Systems

Nguyen

Aberoumand

Dao

2021

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recently attracted considerable research attention thanks to its low mass density (2.33 g cm −3 ), nontoxicity, and biocompatibility. [6,7] Besides, the intrinsic semiconductor and tunable on-chip characteristics enable Si to be a central platform of several applications, including optoelectronics, [8,9] microelectronics, [10] smart sensors, [11,12] solar cells, [13][14][15] and drug-delivery systems. [16] From an energy perspective, seamless integration of energy storage systems onto these Si-based functional devices is highly desirable toward portable and wearable applications, or when the power supply is intermittent. Therefore, significant research has focused on Sibased energy storage, including Si-based batteries (mainly Li-ion batteries) and Sibased supercapacitors.In Li-ion batteries, Si has been intensively studied as a promising anode candidate due to the low working potential of 0.4 V (vs Li + /Li) and high theoretical capacity (3579 mAh g −1 ), compared to the conventional graphite anode. [17] However, as an alloy-type material, Si anode notoriously suffers from huge volume expansion/shrinkage during lithiation/delithiation (over 300%), leading to severe delamination and pulverization of electrodes, together with unstable and nonuniform solid electrolyte interphase layers. [18] These characteristics considerably affect the cyclic stability of Si-anode Li-ion batteries. Several strategies have been implemented to address the aforementioned challenges, including composite and coating materials design, [19][20][21][22][23][24] binder design, [25][26][27][28] and electrolyte modification. [29][30][31][32] These approaches nevertheless are mainly based on wet-chemistry methods with complicated synthesis techniques, which are not suitable for an integrated system. A very thin layer of Si has been proven to accommodate the mechanical stress during alloying/ dealloying. [33][34][35] Inspired by this concept, several studies have focused on thin film Si-anode batteries based on integrated circuit (IC)-compatible routes, and their potentials to be integrated with other functional Si-based devices. [36][37][38][39] However, the intricate charge storage mechanism of Si-based batteries inevitably limits their applications. In particular, batteries suffer from low power performance. Although parallel and/or series connections of batteries can guarantee high power, the device volume will be increased, which is not desirable for an integrated system. Furthermore, owing to their inferior stability and lifetime, batteries unavoidably require frequent replacements, meaning that they cannot be applied in devices such as bioimplant chips, biosensors, and harsh-environment sensors. [40,41] Silicon (Si), as the second most abundant element on Earth, has been a central platform of modern electronics owing to its low mass density and unique semiconductor properties. From an energy perspective, all-in-one integration of power supply systems onto Si-based functional devices is highly desirable, which inspires significant study ...

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Effects of uniaxial/biaxial/triaxial strain on carrier lifetime and photocatalytic performance of ZnO: S–Se system

Hou

Zhao

2022

J Mater Sci

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Three-dimensional pentagonal silicon: Stability and properties

Cited by 9 publications

References 37 publications

High-throughput calculation screening for new silicon allotropes with monoclinic symmetry

High-throughput calculation screening for new silicon allotropes with monoclinic symmetry

Advances in Si and SiC Materials for High‐Performance Supercapacitors toward Integrated Energy Storage Systems

Effects of uniaxial/biaxial/triaxial strain on carrier lifetime and photocatalytic performance of ZnO: S–Se system

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