2021
DOI: 10.1021/acsami.1c04759
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Abstract: Transition metal chalcogenides (TMCs) have gained worldwide interest owing to their outstanding renewable energy conversion capability. However, the poor mechanical flexibility of most existing TMCs limits their practical commercial applications. Herein, triggered by the recent and imperative synthesis of highly ductile α-Ag2S, an effective approach based on evolutionary algorithm and ab initio total-energy calculations for determining stable, ductile phases of bulk and two-dimensional Ag x Se1–x and Ag x Te1… Show more

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Cited by 10 publications
(18 citation statements)
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References 82 publications
(93 reference statements)
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“…Noteworthily, the negative −COHP values within −1.6 and 0.0 eV represent that strong antibonding states exist in Te–Te pairs. Such antibonding states originated from the π* bonding of p orbitals, which have also been observed in other chalcogenides, e.g., Na 2 S 3 and Ag x Te 1– x . Considering the atomic arrangement of Cd and Te atoms, CdTe 2 can be viewed as a quasi-bonding hierarchy structure with covalent–ionic–covalent stacking.…”
Section: Resultsmentioning
confidence: 66%
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“…Noteworthily, the negative −COHP values within −1.6 and 0.0 eV represent that strong antibonding states exist in Te–Te pairs. Such antibonding states originated from the π* bonding of p orbitals, which have also been observed in other chalcogenides, e.g., Na 2 S 3 and Ag x Te 1– x . Considering the atomic arrangement of Cd and Te atoms, CdTe 2 can be viewed as a quasi-bonding hierarchy structure with covalent–ionic–covalent stacking.…”
Section: Resultsmentioning
confidence: 66%
“…As shown in Figure 2a 45 and Ag x Te 1−x . 59 Considering the atomic arrangement of Cd and Te atoms, CdTe 2 can be viewed as a quasibonding hierarchy structure with covalent−ionic−covalent stacking.…”
Section: ■ Results and Discussionmentioning
confidence: 99%
“…Ionic character of the metal−halogen bond becomes The nearly nondispersive nature is further validated through sharp peak appearance due to hybridization between p orbitals of Se and halogen in the Fermi level vicinity toward the conduction band, which is not seen in the case of Ag 2 Se. 1 Such a distortion of density of states has been documented to increase the S of materials. 58 Additionally, converged energy offset due to decreased energy split between light and heavy VB extremes is observed for all halogenated Ag 2 Se, which promotes the contributions of secondary VB to electronic transport and hence raising the effective mass.…”
Section: Resultsmentioning
confidence: 99%
“…Nevertheless, the discovery of highly ductile Ag 2 Se crystalline shows it is possible to obtain inorganic material with good flexibility. 1,2 The main limitation with bulk Ag 2 Se is its extremely narrow band gap semiconductor (0.22 eV) and large conduction band curvature, resulting in suppression of Seebeck effect, rendering low ZT. Large Seebeck coefficient is crucial for increasing the ZT value through the ZT ∝ S 2 relationship.…”
Section: Introductionmentioning
confidence: 99%
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