Electronic structure and ferromagnetism of boron doped bulk and surface CdSe: By generalized gradient approximation and generalized gradient approximation plus modified Becke and Johnson calculations

Abstract

Using the full potential linearized augment plane wave method with the generalized gradient approximation (GGA) and GGA plus modified Becke and Johnson (GGA+mBJ) potential, the electronic structures and ferromagnetism for the boron doped bulk and surface CdSe are investigated. Calculations show that the substitutional boron for selenium in CdSe could induce spin polarized localized states in the gap and generate local magnetic moments 3.00 μB with one dopant atom. Energy difference between the antiferromagnetic and ferromagnetic phase suggests that BSe favors the ferromagnetic ground state. Electronic structures indicate the magnetic moments mainly provided by the doped boron atoms, and carriers mediated double exchange mechanism plays crucial role in forming the ferromagnetism. Ferromagnetic boron doped CdSe (100) films could be realized by using the high energy boron ions injection to form the non-surface doped configurations. The cadmium vacancy would reduce the ferromagnetism and lead the boron doped CdSe to magnetic metallicity. Formation energy for the four high symmetry doped configurations indicates BSe could be realized by using Cd-rich condition.

Density Functional Study of Cubic, Tetragonal, and Orthorhombic CsPbBr3 Perovskite

“…The energy gap calculated using the mBJ-GGA method without SOC (2.26 eV) was the closest to the experimentally measured values (2.36 and 2.32 eV, see Table ). , The mBJ-GGA exchange potential has been demonstrated to yield accurate E g values for a wide range of materials, such as wide-bandgap insulators, semiconductors, and 3d transition-metal oxides, ,− and this accuracy also extended to CsPbBr 3 perovskite. The E g values obtained through mBJ-GGA+SOC and nmBJ-GGA+SOC were 1.53 and 1.81 eV, respectively, in good agreement with the experimental values.…”

Magnetism and electronic structures for B-doped bulk and surface AlN: Ab initio calculations

“…Because the electronegativity of boron is less than that of nitrogen, boron interacts less with the host atoms, resulting in the bonding (antibonding) states that interact with the valence band (conduction band) to not be pulled up (pushed down) to the conduction band (valence band), and forcing the impurity states to reside in the band gap, which are similar to those observed in C-doped ZnO 21) and ZnS, 32) as well as in B-doped CdS 63) and CdSe. 39) The partial DOSs show strong orbital hybridization between B-2p, Al-p, and N-2p orbitals around the Fermi level. The partial DOSs show that the magnetic moments are mainly contributed by the B-2p orbital.…”

“…[51][52][53][54] Recently, the mBJ potential has also been used to investigate the electronic structures and magnetism for doped semiconductor systems. 39,[55][56][57] In this work, fully relativistic calculations and scalar relativistic approximations for core and valence states are taken. The muffin tin radii (R mt ) for Al, N, and B are set to 1.82, 1.73, and 1.75 bohr, respectively.…”

“…The room-temperature ferromagnetism observed in C-doped ZnO, [21][22][23] In 2 O 3 , 24) BN, 25) and MgO, 26) N-doped MgO, 26) as well as B-doped ZnO 27) indicates that nonmetal elements could be used to fabricate DMSs. On the basis of electronic structure calculations, C-doped MgO, 28) CaO, 29,30) SrO, 28) BaO, 28) In 2 O 3 , 24) TiO 2 , 31) ZnS, 32,33) and ZnO, 34) N-doped CaO, 29,30) In 2 O 3 , 35) TiO 2 , 36) and ZnO, 37) B-doped CaO, 29,30) AlN, 38) and CdSe, 39) as well as H-doped diamond 40) are considered to be potential DMSs. Although the magnetism and electronic structures for B-doped AlN were investigated by using the generalized gradient approximation (GGA), the GGA calculations often result in band-gap narrowing; and even produce a qualitatively wrong ground state.…”

Role of electronegativity to induce magnetism in ZnX1−x Y x (X = S/Se/Te and Y = Li/Be/B) chalcogenides

“…Diluted magnetic semiconductors (DMS) have attracted much attention due to their worldwide applications in spintronics, in which the spin of the electron is exploited for developing the new magnetic materials for nonvolatile [1,2], high-density, and low power solid-state memory devices [3]. Due to a wide range of applications, DMS has been studied extensively in the field of semiconductors and magnetism [4]. In this respect, group II-VI compounds (ZnS, CdS, CdSe, and CdTe) doped with transition metals (TM) are considered more common DMS having Curie temperature (T c ) close to room temperature as spintronic materials [5].…”