First-principles study of electronic transport in germanane and hexagonal boron nitride

Khatami, Mohammad Mahdi; Put, Maarten L. Van de; Vandenberghe, William G.

doi:10.1103/physrevb.104.235424

Cited by 18 publications

(12 citation statements)

References 72 publications

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“…As a new large band gap elemental 2D material, the violet-P 11 shows attractive properties. Electric properties of violet-P 11 and several 2D materials are compared in Table S7. ,,− As shown in Table S7, the band gap of violet-P 11 is comparable to many promising 2D materials such as MoS 2 , ,, WS 2 , ,, and Bi 2 O 2 Se. ,,,, For theoretically predicted carrier mobility, violet-P 11 is close to WS 2 , and higher than MoS 2 , , SnSe 2 , , Bi 2 O 2 Se, and h-BN. , In addition, one advantage of violet-P 11 is its high ambient stability for bulk crystals. Another advantage of violet-P 11 is the easy growth as millimeter-sized crystals via a simple method, as shown in Figure S17.…”

Section: Resultsmentioning

confidence: 97%

“…25,86,88,93,94 For theoretically predicted carrier mobility, violet-P 11 is close to WS 2 86,88 and higher than MoS 2 , 84,85 SnSe 2 , 86,88 Bi 2 O 2 Se, 94 and h-BN. 96,97 In addition, one advantage of violet-P 11 is its high ambient stability for bulk crystals. Another advantage of violet-P 11 is the easy growth as millimeter-sized crystals via a simple method, as shown in Figure S17.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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RETRACTED: Two-Dimensional Violet Phosphorus P₁₁: A Large Band Gap Phosphorus Allotrope

et al. 2023

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The discovery of novel large band gap two-dimensional (2D) materials with good stability and high carrier mobility will innovate the next generation of electronics and optoelectronics. A new allotrope of 2D violet phosphorus P11 was synthesized via a salt flux method in the presence of bismuth. Millimeter-sized crystals of violet-P11 were collected after removing the salt flux with DI water. From single-crystal X-ray diffraction, the crystal structure of violet-P11 was determined to be in the monoclinic space group C2/c (no. 15) with unit cell parameters of a = 9.166(6) Å, b = 9.121(6) Å, c = 21.803(14)Å, β = 97.638(17)°, and a unit cell volume of 1807(2) Å3. The structure differences between violet-P11, violet-P21, and fibrous-P21 are discussed. The violet-P11 crystals can be mechanically exfoliated down to a few layers (∼6 nm). Photoluminescence and Raman measurements reveal the thickness-dependent nature of violet-P11, and exfoliated violet-P11 flakes were stable in ambient air for at least 1 h, exhibiting moderate ambient stability. The bulk violet-P11 crystals exhibit excellent stability, being stable in ambient air for many days. The optical band gap of violet-P11 bulk crystals is 2.0(1) eV measured by UV–Vis and electron energy-loss spectroscopy measurements, in agreement with density functional theory calculations which predict that violet-P11 is a direct band gap semiconductor with band gaps of 1.8 and 1.9 eV for bulk and monolayer, respectively, and with a high carrier mobility. This band gap is the largest among the known single-element 2D layered bulk crystals and thus attractive for various optoelectronic devices.

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Section: Resultsmentioning

confidence: 97%

Section: ■ Results and Discussionmentioning

confidence: 99%

RETRACTED: Two-Dimensional Violet Phosphorus P₁₁: A Large Band Gap Phosphorus Allotrope

et al. 2023

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“…The weak intervalley scatterings between two equivalent K points in the honeycomb lattice are universal if the K valleys are constituent of the out-of-plane orbitals as similar situations are found for the electron states in other TMDs as well as for the hole state in the BN monolayer 39 (see the ESI †). However, if the multiple valleys are composed of the in-plane orbitals, such as the electron states in MoS 2 bulk and the hole state in MoS 2 monolayer (see the ESI †), the intervalley scattering will be strong, leading to relatively low mobility.…”

Section: Resultssupporting

confidence: 64%

Abnormally weak intervalley electron scattering in MoS₂ monolayer: insights from the matching between electron and phonon bands

2022

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“…Therefore, it is critical to study the carrier mobility and other transport properties of h-BN for evaluating its application potential in transistors. For a suspended 2D h-BN monolayer, the electron mobility is found to be 118 cm 2 V –1 s –1 in theory, a little smaller than that of h-BN single crystal, which is calculated to be in the range of 145.5–486.9 cm 2 V –1 s –1 . , Recent experiments demonstrated that the pristine h-BN epilayers exhibit a weak p-type character at high temperatures (over 700 K), which indicates the possible higher hole mobility than electrons in h-BN.…”

Section: Introductionmentioning

confidence: 89%

“…The next-generation two-dimensional (2D) field effect transistors (FETs) require a channel material with a large carrier mobility (μ) at room temperature and finite electronic band gap (above 0.4 eV), − which can ensure the high on-current and acceptable I on / I off ratio, respectively …”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations of Monolayer h-BN Nanosheets and Nanoribbons with Ultrahigh Phonon-Limited Hole Mobility for Wide Band Gap P-Channel Transistors

Shan

Luo

et al. 2023

J. Phys. Chem. C

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Hexagonal boron nitride (h-BN) has emerged as one of the most promising candidates for two-dimensional (2D) materials due to its exciting optoelectrical properties and a broad range of applications. In this work, we explore the potential applications of h-BN nanosheets and nanoribbons as wide band gap semiconductors in terms of carrier mobility. Based on the first-principles calculations and deformation potential (DP) theory, the phonon-limited carrier mobility of monolayer h-BN and nanoribbons at room temperature is predicted. We find that the hole mobility of armchair-edge h-BN nanoribbons (ABNNRs) oscillates regularly with the ribbon width N ac in 1–3 nm. The ABNNRs in the N ac = 3p + 1 family have larger hole mobility with the highest value of 1.9 × 104 cm2 V–1 s–1 in the narrow nanoribbons. Molecular orbital analyses reveal that the large hole mobility originates from the delocalization of the occupied orbitals of valence electrons in the transport direction. By studying the effect of ribbon width on mobility, we identify the role of quantum confinement in tuning the transport properties of h-BN nanoribbons. The potential technological application of h-BN nanostructures as a P-channel material in wide band gap 2D field effect transistors (FETs) is discussed.

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First-principles study of electronic transport in germanane and hexagonal boron nitride

Cited by 18 publications

References 72 publications

RETRACTED: Two-Dimensional Violet Phosphorus P₁₁: A Large Band Gap Phosphorus Allotrope

RETRACTED: Two-Dimensional Violet Phosphorus P₁₁: A Large Band Gap Phosphorus Allotrope

Abnormally weak intervalley electron scattering in MoS₂ monolayer: insights from the matching between electron and phonon bands

First-Principles Calculations of Monolayer h-BN Nanosheets and Nanoribbons with Ultrahigh Phonon-Limited Hole Mobility for Wide Band Gap P-Channel Transistors

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First-principles study of electronic transport in germanane and hexagonal boron nitride

Cited by 18 publications

References 72 publications

RETRACTED: Two-Dimensional Violet Phosphorus P11: A Large Band Gap Phosphorus Allotrope

RETRACTED: Two-Dimensional Violet Phosphorus P11: A Large Band Gap Phosphorus Allotrope

Abnormally weak intervalley electron scattering in MoS2 monolayer: insights from the matching between electron and phonon bands

First-Principles Calculations of Monolayer h-BN Nanosheets and Nanoribbons with Ultrahigh Phonon-Limited Hole Mobility for Wide Band Gap P-Channel Transistors

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RETRACTED: Two-Dimensional Violet Phosphorus P₁₁: A Large Band Gap Phosphorus Allotrope

RETRACTED: Two-Dimensional Violet Phosphorus P₁₁: A Large Band Gap Phosphorus Allotrope

Abnormally weak intervalley electron scattering in MoS₂ monolayer: insights from the matching between electron and phonon bands