Band structure and thermoelectric performances of antimony under trigonal transformation

Abstract

Ab initio calculation and Boltzmann transport equation have been integrated to find the fundamental influences of trigonal transformation on band structures and thermoelectric performances of antimony. Calculations reveal that antimony could keep its semimetal feature within the c/a range of 2.27–2.82 and that two transitions of band structures of antimony under trigonal transformation are revealed for the first time. Moreover, trigonal transformation has a significant influence on the thermoelectric performances of antimony, and the Seebeck coefficients for the electrons and holes of antimony reach the peaks at the c/a points of 2.72 and 2.57, respectively. The calculated results are in good agreement with the values from experiments in the literature and could deepen the comprehension of the intrinsic relationship between trigonal transformation, band structures, and Seebeck coefficients of antimony.

Resolving few-layer antimonene/graphene heterostructures

“…In terms of application potential, we note that trigonally deformed Sb (like simple cubic Sb) has recently been predicted to feature superior thermoelectrical performance over β-Sb. 56 Given that monolayered 2D β-Sb has been predicted to surpass all other pristine 2D materials in terms of thermoelectric performance, 27 future studies on band structure and electronic properties of the here observed β-Sb[2-21]/cubic Sb(001) deposits merit consideration. c,d) and cubic Sb(001) viewed along [001] zone axis (e,f,g), respectively.…”

“…[54][55][56] While the existence of cubic Sb in bulk form has been a long-standing matter of debate in literature, [52][53][54][55][56] cubic Sb is typically associated with high pressure conditions but has also been reported to occur in Sb thin films, presumably formed via substrate-induced stress. [47][48][49][50][51][52][53][54][55][56] Notably, structurally β-Sb [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21] (and AA α-Sb multilayers) and cubic Sb(001) structures are all closely related and may gradually transition into each other. 31,[54][55][56] This makes their differentiation difficult and partly ambiguous.…”

“…[47][48][49][50][51][52][53][54][55][56] Notably, structurally β-Sb [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21] (and AA α-Sb multilayers) and cubic Sb(001) structures are all closely related and may gradually transition into each other. 31,[54][55][56] This makes their differentiation difficult and partly ambiguous. This is also underlined by, e.g., the cross-sectional TEM of a rod-like Sb deposit in Fig.…”

“…simple cubic, body-centered-cubic, facecentered-cubic and hexagonally-close-packed Sb. [47][48][49][50][51][52][53][54][55][56] Most of these phases are related via small atomic rearrangements, 31,[54][55][56] and some even have been suggested to show thickness dependent phase transitions in nanostructures. 31 This polymorphicity calls for close control over Sb's structure in any potential synthesis scenario for the various desired application fields.…”

Effects of Bond Strength on the Electronic Structure and Thermoelectric Properties of β‐VA Monolayers (Sb, As, and P)

“…The transport properties are derived as a function of temperature and chemical potential employing the constant relaxation time approximation (CRTA), which neglects the weak energy dependence of relaxation time (τ) but retains some temperature and doping dependence. [29,30] Based on the RBA, [31][32][33] the temperature and carrier density (n) only shift the Fermi energy but keep the invariance of the energy band shape. [11,34] The phonon spectrum and lattice thermal conductivity are calculated by combining the lattice dynamics and phonon Boltzmann transport equations implemented in Phonopy [35] and ShengBTE [36] package.…”