Novel carbon-rich B–C compounds in orthorhombic phase: First-principles calculations

Qiao, Liping; Hang, Lingxia; Zhang, Huan; Yan, Gangyin

doi:10.1016/j.jssc.2021.122263

Cited by 4 publications

(1 citation statement)

References 53 publications

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“…In recent decades, theoretical approaches based on the density functional theory (DFT) , have played an important role in studying the structure and properties of condensed matter materials. In particular, many important achievements have been made in the exploration of superhard materials and electronic materials for light elements. − As a new generation of semiconductor materials, 3C BN can not only be used to fabricate electronic devices under extreme conditions such as high temperature, high frequency, and high power but also have wide application prospects in deep ultraviolet luminescence and detectors. Boron nitride materials may exhibit excellent properties of superhardness, − ductility, − , an ultrawide bandgap, − or, more rarely, the electronic property of metallicity. − …”

Section: Introductionmentioning

confidence: 99%

BN Polymorphs in Hexagonal 2–7 Stacking Orders: First-Principles and High-Throughput Study

Fan,

Zhao,

Zhao

et al. 2023

Crystal Growth & Design

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BN polymorphs are important basic materials in superhard materials, as well as in other industrial fields and in microelectronics. The ground-state phase of BN polymorphs has a 3C stacking order. In addition to 3C, eight BN polymorphs (2H, 4H, 5H, 6H-I, 6H-II, 7H-I, 7H-II, and 7H-III) are produced by a random sampling strategy combined with group theory and graph theory (RG 2 ) in this work. It is found that the stack order of 2−7H BN polymorphs is basically similar to that of 3C BN, although with a slight difference. The calculated total energy of these 2−7H BN polymorphs is only 4−17 meV/atoms higher than that of 3C BN, and they are all dynamically and mechanically stable. In addition, their thermal stability at 1000 K is also studied by ab initio molecular dynamics (AIMD) techniques. A combination of tensile stress and hardness is sufficient to prove that BN is a superhard material in 2−7H BN polymorphs. The band gaps of 2−7H BN polymorphs are in the range of 6.19−6.98 eV, and they can be considered as promising ultrawide-bandgap semiconductors. Finally, the anisotropy in Young's modulus and X-ray diffraction (XRD) patterns of 2−7H BN polymorphs are also investigated in this work.

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Section: Introductionmentioning

confidence: 99%

BN Polymorphs in Hexagonal 2–7 Stacking Orders: First-Principles and High-Throughput Study

Fan,

Zhao,

Zhao

et al. 2023

Crystal Growth & Design

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Two new BN polymorphs with wide-bandgap

Fan

Zhao

et al. 2022

Diamond and Related Materials

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The thermoelectric performance in transition metal-doped PbS influenced by formation enthalpy

Gan,

Zhang,

Wang

et al. 2023

Applied Physics Letters

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Transition metals have excellent valence electrical properties and unique electronic state distribution and are regarded as potential materials for improving thermoelectric performance. However, the impact of transition metals on thermoelectric materials is restricted to the solid solution limit and doping efficiency, reinforcing the shortcomings in systematic research. Here, thermoelectric properties of transition metal (Ti, V, Cr, Zr, Nb, Mo)-doped PbS are compared and analyzed systematically based on the formation enthalpy. The DFT calculation indicates that the doping (except Zr) leads to the bandgap expansion and the density of states distortion near the Fermi level, while the localization property of the latter results in an invalid resonance level. The formation enthalpy dominates the carrier concentration due to the opposite trend of carrier concentration and formation enthalpy. The formation enthalpy of Zr, Ti, and Nb doping is more negative than others, leading to the more significant optimization of carrier concentration. The Moss–Burstein effect promotes the bandgap expansion, leading to weaker bipolar effects for Zr, Ti, and Nb doping. Eventually, the thermoelectric performance for Ti, Zr, and Nb doping is superior to others at high temperature. The Hume-Rothery rule of the formation enthalpy supplementation is more suitable for the doping and alloying in thermoelectricity. Thermodynamic stability analysis based on the formation enthalpy contribute the PbS-based thermoelectric devices evaluation. The present finding demonstrates the significant effect of formation enthalpy on the thermoelectric properties of PbS and provides a useful avenue for the doping modification and thermodynamic stability analysis of other thermoelectric alloy materials.

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Novel carbon-rich B–C compounds in orthorhombic phase: First-principles calculations

Cited by 4 publications

References 53 publications

BN Polymorphs in Hexagonal 2–7 Stacking Orders: First-Principles and High-Throughput Study

BN Polymorphs in Hexagonal 2–7 Stacking Orders: First-Principles and High-Throughput Study

Two new BN polymorphs with wide-bandgap

The thermoelectric performance in transition metal-doped PbS influenced by formation enthalpy

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