2022
DOI: 10.1002/adts.202100460
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Superior p‐Type Surface Doping of Cubic Boron Nitride via MoO3 Adsorption

Abstract: Cubic boron nitride (c-BN) is a potential candidate material for electronic and optoelectronic devices under extreme conditions, while the difficulty in conventional doping severely hinders its applications. Herein, by first-principles calculation, an efficient p-type doping on the c-BN surface (areal hole density of 8.82 × 10 13 cm −2 and hole mobility of 826 cm 2 V −1 s −1 at room temperature) is realized by the surface charge transfer mechanism with the MoO 3 molecule having a high electron affinity as the … Show more

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Cited by 5 publications
(8 citation statements)
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“…However, for H-terminated c-BN(100) surface, each surface N (B) atom is bonded with two B (N) atoms and one H atom. It is supposed that the surface atoms should be saturated by fictitious H with other charges, 35 which was proved in the GaAs quantum dot. 34 Thus, we used the virtual H atoms with 0.5, 0.75, 1.25, and 1.5 e valence electrons and conventional H atoms to terminate the surface atoms for each structure, and performed AIMD simulations to obtain the structural evolutions.…”
Section: Resultsmentioning
confidence: 98%
See 1 more Smart Citation
“…However, for H-terminated c-BN(100) surface, each surface N (B) atom is bonded with two B (N) atoms and one H atom. It is supposed that the surface atoms should be saturated by fictitious H with other charges, 35 which was proved in the GaAs quantum dot. 34 Thus, we used the virtual H atoms with 0.5, 0.75, 1.25, and 1.5 e valence electrons and conventional H atoms to terminate the surface atoms for each structure, and performed AIMD simulations to obtain the structural evolutions.…”
Section: Resultsmentioning
confidence: 98%
“…31,32 This approach is widely applied to build the structural models for polar semiconductors. 15,33–35 Based on the simple chemical consideration of a covalent bond, the fractional 0.75 (1.25) charged H atoms are generally used to terminate the N (B) dangling bonds on c-BN(111) surface. 33 Note that the surface N (B) atom on the c-BN(111) surface is connected with three B (N) atoms and one H atom.…”
Section: Resultsmentioning
confidence: 99%
“…Spin splitting occurs for TCNQ/H-diamane, MoO 3 /H-diamane, CrO 3 /H-diamane, WO 3 /H-diamane, and ReO 3 /H-diamane near the Fermi level, and the magnetic moments are mainly from the adsorbed molecules, which likely originates from transferred electrons into the molecules. Such spin splitting has been observed in TCNQ-doped graphene, graphene quantum dots, CrO 3 - V 2 O 5 -doped H-terminated diamond surfaces, and MoO 3 -doped BN (100) surfaces . Excitingly, for all systems, the surface acceptors are efficient to drive the Fermi level below the VBM of H-diamane, and H-diamane becomes degenerate.…”
Section: Resultsmentioning
confidence: 94%
“…12,13 The stability of diamane is improved by B dopants; 14 B and N dopants reduce the formation energy to promote its synthesis. 15 Besides, surface transfer doping is a simple and effective method to modulate the surface conductivity and electronic structures, 16,17 which is first proposed to explain the surface conductivity of H-terminated diamond, 18 and it has been successfully applied to several materials, such as diamond, 19 c-BN, 20,21 MoS 2 monolayer, 22 and phosphorene. 23 The Hterminated diamond has a negative electron affinity, 24 which favors electrons to escape from the surface.…”
Section: Introductionmentioning
confidence: 99%
“…Transition metal oxides, such as MoO 3 , was a widely used p-dopant due to their deep-lying electronic energy states. 267,268 With 64 Å of the n-type MoO 3 (E A of about 6.7 eV) deposited upon MAPbI 3 , the energy levels of MoO 3 shifted toward a lower binding energy by 0.30 eV, while the energy levels of MAPbI 3 shifted toward a higher binding energy by 0.25 eV, indicating the electron transfer from MAPbI 3 to MoO 3 . 269 Mo 4+ and Mo 5+ oxidation states, with 3d 5/2 binding energies at 230.1 eV and 232.0 eV respectively, appear in the XPS core level spectrum, revealing that a chemical reaction takes place at the perovskite/ MoO 3 interface.…”
Section: Doping Mechanismsmentioning
confidence: 98%