Computational study of electronic properties of X-doped hexagonal boron nitride (h-BN): X = (Li, Be, Al, C, Si)

Qurat Ul Ain Asif; Akhtar Hussain; Muhammad Kashif; Muhammad Tayyab; Hafiz Muhammad Rafique

doi:10.1007/s00894-021-04938-3

Computational study of electronic properties of X-doped hexagonal boron nitride (h-BN): X = (Li, Be, Al, C, Si)

J Mol Model. 2021 Oct 11;27(11):319. doi: 10.1007/s00894-021-04938-3.

Authors

Qurat Ul Ain Asif^{1

2

3}, Akhtar Hussain⁴, Muhammad Kashif⁵, Muhammad Tayyab^{6

7}, Hafiz Muhammad Rafique⁸

Affiliations

¹ Department of Physics, University of the Punjab, Quaid i Azam Campus, 54590, Lahore, Pakistan. annyasim.1215@gcuf.edu.pk.
² Department of Physics, Government College University, Allama Iqbal Road, Faisalabad, 38000, Pakistan. annyasim.1215@gcuf.edu.pk.
³ TPD, Pakistan Institute of Nuclear Science and Technology (PINSTECH), P. O. Nilore, Islamabad, Pakistan. annyasim.1215@gcuf.edu.pk.
⁴ TPD, Pakistan Institute of Nuclear Science and Technology (PINSTECH), P. O. Nilore, Islamabad, Pakistan. ahmohal@yahoo.com.
⁵ Department of Physics, Government College University, Allama Iqbal Road, Faisalabad, 38000, Pakistan.
⁶ TPD, Pakistan Institute of Nuclear Science and Technology (PINSTECH), P. O. Nilore, Islamabad, Pakistan.
⁷ Department of Physics, International Islamic University, Islamabad, 44000, Pakistan.
⁸ Department of Physics, University of the Punjab, Quaid i Azam Campus, 54590, Lahore, Pakistan.

PMID: 34633542
DOI: 10.1007/s00894-021-04938-3

Abstract

The structural and electronic properties of h-BN sheet implanted with X atoms (X = lithium (Li), beryllium (Be), aluminum (Al), carbon (C), and silicon (Si)) have been investigated to tune its band gap to amend its insulating behavior toward semiconducting material employing density functional theory (DFT). It has been observed that on replacing nitrogen or boron (N/B) atom with impurity atom, several impurity levels appear in band gap dividing big gap into small energy gaps, albeit to a different extent, depending upon the dopant element and substitutional site. The lowest value of band gap falls as low as 2.27 eV as compared to 4.63 eV of pristine h-BN in addition to the appearance of states at the Fermi level. Additionally; geometrical, interaction of foreign elements with the host material, and stability issues are discussed. These results are affable for its usage in transistor-based devices and to explore its new applications in high-power electronic and optoelectronic devices.

Keywords: Band gap; DFT; Electronic properties; h-BN.