A FIRST-PRINCIPLES INVESTIGATION OF LITHIUM ADSORPTION AND DIFFUSION ON BN, AlN AND GaN MONOLAYERS

Abstract

We investigated the adsorption and diffusion of lithium atom on graphene like h-BN, h-AlN and h-GaN monolayers for potential applications as an anode for lithium ion batteries using first principles calculations. To find an energetically favorable site, three possible adsorption sites are considered to place the single Li atom on substrates. Our results revealed that lithium atom prefers the hollow site of the monolayer structures rather than the top of B, Al, Ga or N atom. We also obtained the diffusion energy barrier of adsorbed lithium ion through a pathway from one hollow position to another as 0.117, 0.452, and 0.610 eV for h-BN, h-AlN and h-GaN structures, respectively.

First-Principles Study of Titanium and Lithium Adsorption on Perfect and Defective Hexagonal Boron Nitride Monolayer Under Effects of Charging

“…Moreover, h-BN is as stable as GR [8]. According to the obtained knowledge, it seems very reasonable to consider h-BN monolayer as potential material for future studies [8][9][10][11][12].…”

“…The formation of a highly regular selfassembled BN nanostructure with a periodicity of 3.22 nm on Rh (111) by CVD of borazine ("NanoMesh") was first obtained by Corso et al, and the BN monolayer structure was modeled by Laskowski et al [8][9]. From then until now, many studies related to h-BN monolayer have been performed [10][11][12][13][14][15][16][17][18][19][20][21].…”

“…In recent years, functionalization, or doped h-BN with Lithium (Li), has been explored to enhance its properties and broaden its potential applications [11][12]. Li functionalized or doped h-BN has been shown to exhibit improved electrical conductivity, thermal stability, and catalytic activity compared to pristine h-BN [12,15]. This has made Li functionalized or doped h-BN a promising material for various energy-related applications, such as batteries and supercapacitors [12,15].…”

Aluminum and lithium sulfur batteries: a review of recent progress and future directions

“…Most of the lithium-ion batteries are the stateof-the-art power sources for consumer electronics and they were operating mainly in the 4V regime. Eglitis and Borstel were firstly found a new cathode material (Li 2 Co 1 Mn 3 O 8 ) which can operate at around 5V as predicted by first-principles methods [4,5] In order to enhance the efficiency of anode materials, alternative battery systems, such as lithium (Li) [6,7,8,9,10,11,12], sodium (Na) [13,14], magnesium (Mg) [15,16], and aluminum (Al) [17], have been attracting interest from the researchers. [18,19,20,21,22].…”

“…Eglitis and Borstel were firstly found a new cathode material (Li 2 Co 1 Mn 3 O 8 ) which can operate at around 5 V as predicted by first-principles methods [4,5]. In order to enhance the efficiency of anode materials, alternative battery systems, such as lithium (Li) [6][7][8][9][10][11][12], sodium (Na) [13,14], magnesium (Mg) [15,16], and aluminum (Al) [17], have been attracting interest from the researchers [18][19][20][21][22]. Notably those materials are so rich in the Earth's crust that their usage is inexpensive.…”